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# I Introduction

## I Introduction

In an earlier paper \[REFERENCES\] we considered the double photoionization (DPI) of a rare gas atom under the influence of a unpolarized photon. The atom was taken to be in a randomly oriented $`{}_{}{}^{1}S_{0}^{}`$ state. We considered the angular correlation between the two successively emitted electrons, their emissions being adequately separated in time \[REFERENCES\]. Using a statistical theory we obtained good agreement with the experimental results of K$`\ddot{a}`$mmerling and Schmidt \[REFERENCES\].

In the present paper we take the incident photon beam to be polarized. The rare gas atoms receiving the photon beam no longer remain randomly oriented, but become aligned. If a photon of adequate energy is absorbed by an atom, a photo-electron is emitted from one of its inner shells, leaving the atom singly ionized. This ion subsequently de-excites by emitting an Auger electron \[REFERENCES\] from one of its outer shells. We are left with a doubly ionized atom and two electrons in the continuum.The double photoionization process described above therefore amounts to

$$h\nu +\text{}\text{A}^++e_1^{}\text{A}^{++}+e_1^{}+e_2^{}.$$
(1)
As in reference \[REFERENCES\] we denote the initial state (photon+atom) by the set of quantum numbers $`(J_aM_a\alpha _a)`$, or by virtual quantum numbers $`(J_a^{}M_a^{}\alpha _a^{})`$, keeping in mind possible interaction with other atoms and electrons. $`(J_a,M_a)`$ or $`(J_a^{}M_a^{})`$ are angular momentum quantum numbers, and $`\alpha _a`$,$`\alpha _a^{}`$ stand for the set of remaining quantum numbers. Similarly for the intermediate and final states. The polarization properties of the photon beam are described by appropriate Stokes parameters $`S_1,S_2`$ and $`S_3`$\[REFERENCES\].

## II DPI by polarized photons :

We proceed by calculating the density matrix \[REFERENCES\] and the angular correlation function, which is the expectation value of the efficiency operator for the detection of electrons. The density matrix of the initial state equals the product of the density matrix of the intermediate singly ionized atom and the density matrix of the photo-electron. Similarly, the density matrix of the singly ionized atom can be written as the product of the density matrices of the doubly ionized atom and the Auger electron.

Using the Wigner-Eckart theorem, the matrix element of the density operator for the initial atomic state can be expressed as \[REFERENCES\]

$$J_aM_a\alpha _a\left|\rho \right|J_a^{}M_a^{}\alpha _a^{}=\underset{k_a\kappa _a}{}(1)^{J_a^{}M_a^{}}C_{M_aM_a^{}\kappa _a}^{J_aJ_a^{}k_a}\rho _{k_a\kappa _a}(J_a\alpha _a,J_a^{}\alpha _a^{}).$$
(2)
Here the statistical tensor $`\rho _{k_a\kappa _a}`$ is an irreducible tensor of rank $`k_a`$, which transforms according to the $`(2k_a+1)`$ dimensional irreducible representation $`D^{k_a}`$ of the rotation group. In Eq.(2) $`C_{M_aM_a\kappa _a}^{J_aJ_a^{}k_a}`$ is a Clebsch-Gordan coefficient satisfying the triangle rule $`𝐤_𝐚=𝐉_𝐚+𝐉_𝐚^{}`$ and $`\kappa _a`$ is the projection of $`k_a`$. Using the unitarity property of Clebsch-Gordan coefficients we get

$$\rho _{k_a\kappa _a}(J_a\alpha _a,J_a^{}\alpha _a^{})=\underset{M_aM_a^{}}{}(1)^{M_aM_a^{}}C_{M_aM_a\kappa _a}^{J_aJ_a^{}k_a}J_aM_a\alpha _a\left|\rho \right|J_a^{}M_a^{}\alpha _a^{}.$$
(3)
We assume that the initial state is formed after the randomly oriented rare gas atom absorbs a photon. Then the density matrix of the initial state becomes

$$\begin{array}{cc}\rho _{k_a\kappa _a}(J_a\alpha _a,J_a^{}\alpha _a^{})=& 3(2J_0+1)_{k_0\kappa _0k_\gamma \kappa _\gamma }\sqrt{2k_0+1}\sqrt{2k_\gamma +1}C_{\kappa _0\kappa _\gamma \kappa _a}^{k_0k_\gamma k_a}\\ & \times \left\{\begin{array}{ccc}J_0& J_0^{}& k_0\\ 1& 1& k_\gamma \\ J_a& J_a& k_a\end{array}\right\}\rho _{k_0\kappa _0}(J_0,J_0)\rho _{k_\gamma \kappa _\gamma }^\gamma (1,1).\end{array}$$
(4)
This equation satisfies the triangle rule $`𝐤_0=𝐉_0+𝐉_0^{}`$, where $`J_0`$ and $`J_0^{}`$ are the angular momentum quantum numbers of the randomly oriented atom before absorption of the photon and its virtual counterpart respectively. Here $`\rho _{k_0\kappa _0}(J_0,J_0)`$ represents the density matrix of the randomly oriented atom and can be expressed as

$$\rho _{k_0\kappa _0}(J_0,J_0)=\frac{1}{\sqrt{2J_0+1}}\delta _{k_00}\delta _{\kappa _00}J_bj_1J_aJ_bj_1^{}J_a^{}J_cj_2J_bJ_cj_2^{}J_b^{}.$$
(5)
Here the symbol $``$ stands for a reduced matrix element.

In Eq. (4) the expression $`\rho _{k_\gamma \kappa _\gamma }^\gamma (1,1)`$ represents the density matrix of the photon with its polarization properties. Its elements are

$$\begin{array}{ccc}\rho _{00}^\gamma =\frac{1}{\sqrt{3}}& \rho _{10}^\gamma =\frac{S_3}{\sqrt{3}}& \rho _{20}^\gamma =\frac{1}{\sqrt{6}}\\ \rho _{1\pm 1}^\gamma =0& \rho _{2\pm 1}^\gamma =0& \rho _{2\pm 2}^\gamma =\frac{1}{2}(S_1iS_2).\end{array}$$
(6)
$`S_1,S_2`$ and $`S_3`$ are the Stokes parameters \[REFERENCES\] describing the polarization of the photon.

Then Eq.(4) yields

$$\begin{array}{ccc}\rho _{k_a\kappa _a}(J_aJ_a^{})& =& 3(1)^{J_a+k_a+1}\left\{\begin{array}{ccc}J_a& 1& 0\\ 1& J_a& k_a\end{array}\right\}\rho _{k_a\kappa _a}^\gamma (1,1)\\ & & \times J_bj_1J_aJ_bj_1^{}J_a^{}J_cj_2J_bJ_cj_2^{}J_b^{}\\ & =& \frac{3(1)^{J_a}}{\sqrt{2J_a+1}\sqrt{2J_a^{}+1}}\rho _{k_a\kappa _a}^\gamma (1,1)J_bj_1J_aJ_bj_1^{}J_a^{}J_cj_2J_bJ_cj_2^{}J_b^{}.\end{array}$$
(7)
We define the angular correlation function as the expectation value of the efficiency operator \[REFERENCES\]. Following the same notation as in reference \[REFERENCES\] we can write it as

$$\overline{\epsilon }=\underset{J_aJ_a^{}\alpha _a\alpha _a^{}k_a\kappa _a}{}\rho _{k_a\kappa _a}(J_a\alpha _a,J_a^{}\alpha _a^{})\epsilon _{k_a\kappa _a}^{}(J_a\alpha _a,J_a^{}\alpha _a^{}).$$
(8)
Some simplification gives

$$\begin{array}{cc}\overline{\epsilon }& =\rho _{k_a\kappa _a}(J_a,J_a^{})\epsilon _{k_c\kappa _c}^{}(J_c,J_c^{})\epsilon _{k_1\kappa _1}^{}(J_1,J_1^{})\epsilon _{k_2\kappa _2}^{}(J_2,J_2^{})\\ & \times C_{\kappa _b\kappa _1\kappa _a}^{k_bk_1k_a}C_{\kappa _c\kappa _2\kappa _b}^{k_ck_2k_b}\sqrt{2J_a+1}\sqrt{2J_a^{}+1}\sqrt{2k_b+1}\sqrt{2k_1+1}\\ & \times \sqrt{2J_b+1}\sqrt{2J_b^{}+1}\sqrt{2k_c+1}\sqrt{2k_2+1}\\ & \times \left\{\begin{array}{ccc}J_c& j_2& J_b\\ J_c^{}& j_2^{}& J_b^{}\\ k_c& k_2& k_b\end{array}\right\}\left\{\begin{array}{ccc}J_b& j_1& J_a\\ J_b^{}& j_1^{}& J_a^{}\\ k_b& k_1& k_a\end{array}\right\},\end{array}$$
(9)
where the summation extends over $`J_a,J_a^{},J_b,J_b^{},J_c,J_c^{},j_1,j_1^{},j_2,j_2^{},k_a,\kappa _a,k_c,\kappa _c,k_1,\kappa _1,k_2`$ and $`\kappa _2`$.

In Eq.(9) $`\epsilon _{k_i\kappa _i}^{}(j_i,j_i^{})`$ is the efficiency tensor component for detection of the $`i`$th electron. Here $`i=1`$ corresponds to the photo-electron, and $`i=2`$ to the Auger electron. In DPI experiments the detectors usually used are cylindrical mirror analyzers (CMA) \[REFERENCES\] which have cylindrical symmetry with respect to the axis of the detector. Details of the choice of detectors are given in reference\[REFERENCES\]. The efficiency tensor component now becomes

$$\epsilon _{k_i\kappa _i}^{}(j_ij_i^{})=\underset{\kappa _i^{}}{}z_{k_i}(i)c_{k_i\kappa _i^{}}(j_ij_i^{})D_{\kappa _i^{}\kappa _i}^{k_i}(\mathrm{}_i).$$
(10)
Since the residual doubly ionized state is unobserved, the corresponding quantum numbers are averaged over. This gives

$$\epsilon _{k_c\kappa _c}^{}(J_cJ_c^{})=\sqrt{2J_c+1}\delta _{k_c0}\delta _{\kappa _c0}\delta _{J_cJ_c^{}}.$$
(11)
Then Eq.(9) becomes

$$\begin{array}{cc}\overline{\epsilon }& =\rho _{k_a\kappa _a}(J_a,J_a^{})\sqrt{2J_c+1}C_{\kappa _b\kappa _1\kappa _a}^{k_bk_1k_a}C_{0\kappa _2\kappa _b}^{0k_2k_b}\sqrt{2J_a+1}\sqrt{2J_a^{}+1}\\ & \times \sqrt{2k_b+1}\sqrt{2k_1+1}\sqrt{2J_b+1}\sqrt{2J_b^{}+1}\sqrt{2k_c+1}\sqrt{2k_2+1}\\ & \times \left\{\begin{array}{ccc}J_c& j_2& J_b\\ J_c^{}& j_2^{}& J_b^{}\\ 0& k_2& k_b\end{array}\right\}\left\{\begin{array}{ccc}J_b& j_1& J_a\\ J_b^{}& j_1^{}& J_a^{}\\ k_b& k_1& k_a\end{array}\right\}\\ & \times z_{k_1}(1)c_{k_1\kappa _1^{}}(j_1j_1^{})z_{k_2}(2)c_{k_2\kappa _2^{}}(j_2j_2^{})D_{\kappa _1^{}\kappa _1}^{k_1}(\mathrm{}_1)D_{\kappa _2^{}\kappa _2}^{k_2}(\mathrm{}_2).\end{array}$$
(12)
Here we have used the relation

$$D_{\kappa _1^{}\kappa _1}^{k_1}(\mathrm{}_1)D_{\kappa _2^{}\kappa _2}^{k_2}(\mathrm{}_2)=\underset{k}{}C_{\kappa _1\kappa _2\kappa }^{k_1k_2k}C_{\kappa _1^{}\kappa _2^{}\kappa ^{}}^{k_1k_2k}D_{\kappa \kappa ^{}}^k(\mathrm{})$$
(13)
to get the actual angular dependence of the angular correlation function. In Eq.(13) the Euler rotation $`\mathrm{}=(\beta _1\theta \beta _2)`$ \[REFERENCES\]. This geometrical dependence of the tensor matrix element is separated out from the dynamics by using the Wigner-Eckart theorem. As a result, the dynamics of the DPI process resides in the reduced matrix elements and the geometric dependence is contained in the angular part.

We define

$$\zeta =\sqrt{2J_c+1}\sqrt{2k_1+1}\sqrt{2J_b+1}\sqrt{2J_b^{}+1}\sqrt{2k_2+1}$$
(14)
and

$$\xi =J_bj_1J_aJ_bj_1^{}J_a^{}J_cj_2J_bJ_cj_2^{}J_b^{}.$$
(15)
Then the expectation value of the efficiency operator in Eq.(12) becomes

$$\begin{array}{cc}\overline{\epsilon }& (1)^{J_a}\zeta \xi \left\{\begin{array}{ccc}J_c& j_2& J_b\\ J_c^{}& j_2^{}& J_b^{}\\ 0& k_2& k_2\end{array}\right\}\left\{\begin{array}{ccc}J_b& j_1& J_a\\ J_b^{}& j_1^{}& J_a^{}\\ k_2& k_1& k\end{array}\right\}\\ & \times C_{\kappa _2\kappa _1\kappa }^{k_2k_1k}z_{k_1}(1)z_{k_2}(2)\rho _{k\kappa }^\gamma (1,1)c_{k_1\kappa _1^{}}(j_1j_1^{})\\ & \times c_{k_2\kappa _2^{}}(j_2j_2^{})C_{\kappa _1\kappa _2\kappa }^{k_1k_2k}C_{\kappa _1^{}\kappa _2^{}\kappa ^{}}^{k_1k_2k}D_{\kappa \kappa ^{}}^k(\mathrm{}).\end{array}$$
(16)
### A Attenuation corresponding to polarization sensitivity of a detector

The electron detector may or may not be sensitive to the spin state of the incoming electron. The attenuation of the signal due to the detector will depend on this sensitivity. The factor $`c_{k_i\kappa _i}(j_ij_i^{})`$, $`(i=1,2)`$ describes this property \[REFERENCES\]. We shall now consider two different cases.

#### 1 Case-I : Detectors insensitive to electron polarization

If the detectors(CMAs) are insensitive to the spin polarization of electrons then the projection $`\kappa _i`$ of the $`k_i`$th component of the angular momentum is effectively zero, i.e. the electrons are emitted symmetrically with respect to the axis of the detector. Hence the attenuation factor can be written as

$$c_{k_i0}(j_ij_i^{})=\frac{\sqrt{2j_i+1}\sqrt{2j_i^{}+1}}{4\pi }(1)^{j_i\frac{1}{2}+k_i}C_{\frac{1}{2}\frac{1}{2}0}^{j_ij_i^{}k_i}.$$
(17)
#### 2 Case-II : Detectors sensitive to electron polarization

In reference \[REFERENCES\] we defined $`c_{k_i\kappa _i}(j_ij_i^{})`$ as the attenuation factor due to the change in the state of polarization of an electron caused by the detector. When the detectors are insensitive to electron polarization, one takes the average over the electron spin and its projection. Now consider the case where the detectors are sensitive to electron polarization. In this case the spin sensitivity of the detectors is described by a tensor of the form $`c_{k_{s_i}\kappa _{s_i}}(s_is_i)`$. The attenuation factor then turns out to be

$$\begin{array}{cc}c_{k_i\kappa _i}(j_ij_i^{})=& c_{k_{l_i}0}(l_il_i^{})c_{k_{s_i}\kappa _{s_i}}(s_is_i)\sqrt{2k_{l_i}+1}\sqrt{2k_{s_i}+1}\\ & \times \sqrt{2j_i+1}\sqrt{2j_i^{}+1}\left\{\begin{array}{ccc}l_i& l_i^{}& k_{l_i}\\ s_i& s_i& k_{s_i}\\ j_i& j_i^{}& k_i\end{array}\right\}C_{0\kappa _i\kappa _i}^{k_{l_i}k_{s_i}k_i}\end{array},$$
(18)
where

$$c_{k_{l_i}0}(l_il_i^{})=\frac{\sqrt{2l_i+1}\sqrt{2l_i^{}+1}}{4\pi }()^{l_i^{}}C_{000}^{l_il_i^{}k_{l_i}},$$
(19)
and $`c_{k_{s_i}\kappa _{s_i}}(s_is_i)`$ can be expressed in terms of the Stokes parameters describing the spin polarization of the electron to be detected\[REFERENCES\]. The factor $`c_{k_{s_i}\kappa _{s_i}}(s_is_i)`$ picks out electrons with a particular spin projection and may be called a *Stern-Gerlach operator*. Its components are

$$\begin{array}{cc}c_{00}=\frac{1}{\sqrt{2}}& c_{10}=\frac{S_z^e}{\sqrt{2}}\\ c_{11}=(S_x^eiS_y^e)& c_{11}=(S_x^e+iS_y^e).\end{array}$$
(20)
Here $`S_x^e,S_y^e`$ and $`S_z^e`$ are Stokes parameters describing the polarization of the electron. For polarization insensitive detectors one has $`S_x^e=S_y^e=S_z^e=0`$, and the attenuation factor reduces to Eq.(17).

The lifetime of the singly ionized state is very small. Depending on the photon energy there may be a situation where it is impossible to differentiate between the photo- and Auger electrons simply by energy analysis. Then, to distinguish between the two electrons it is necessary to measure the electron spin, i.e. their polarization. For spin analysis of the electrons we have to use a Stern-Gerlach type experimental set-up. Here the factor $`c_{k_{s_i}\kappa _{s_i}}(s_is_i)`$ serves exactly that purpose, i.e. picks out electrons with a particular spin projection. This type of experiment is known as ‘energy- and angle-resolved coincidence experiment’ and is being done by Schmidt and his co-workers \[REFERENCES\].

In general, for DPI of atoms using polarized photon of sufficient energy, one can distinguish the photo- and the Auger electrons by differential energy analysis. In that case determination of electron spin is meaningless. Then, if the spin is unobserved, one can take the average over the spin projection. In that case the projection $`\kappa _i`$ of the $`k_i`$th component of the angular momentum is zero and the attenuation factor $`c_{k_i\kappa _i}(j_ij_i^{})`$ turns out to be $`c_{k_i0}(j_ij_i^{})`$.

## III Calculation and results

In reference \[REFERENCES\] we treated DPI in the xenon atom due to unpolarized light. In this paper we are concerned with the same xenon atom with the difference that DPI occurs due to a polarized light source. A randomly oriented xenon atom is irradiated with a polarized photon beam of energy $`94.5eV`$. As a result, the xenon atom no longer remains randomly oriented but acquires the polarization of the photon beam. This leads to photoionization in the $`4d_{5/2}`$ shell followed by a subsequent $`N_5O_{23}O_{23}^1S_0`$ Auger decay. We use the dipole approximation, the letters $`e,f`$ and $`g`$ for the three possible photoionization channels \[REFERENCES\]. These are characterised by $`e)4d_{5/2}\epsilon _pf_{7/2}`$, $`f)4d_{5/2}\epsilon _pf_{5/2}`$ and $`g)4d_{5/2}\epsilon _pp_{3/2}`$ respectively. And the Auger transition is characterised by the wave $`\epsilon _Ad_{5/2}`$. The same selection rules for photoionization and Auger transitions hold good as in the case of unpolarized light.

In experiments for measuring angular correlation one usually chooses detectors which are insensitive to the spin polarization of electrons. In such a case $`\kappa _1=\kappa _2=\kappa _1^{}=\kappa _2^{}=\kappa =\kappa ^{}=0`$, and $`D_{00}^k(\beta _1\theta \beta _2)=P_k(\mathrm{cos}\theta )`$. Then Eq. (16) becomes

$$\begin{array}{cc}\overline{\epsilon }& (1)^{J_a}\zeta \xi \left\{\begin{array}{ccc}J_c& j_2& J_b\\ J_c^{}& j_2^{}& J_b^{}\\ 0& k_2& k_2\end{array}\right\}\left\{\begin{array}{ccc}J_b& j_1& J_a\\ J_b^{}& j_1^{}& J_a^{}\\ k_2& k_1& k\end{array}\right\}z_{k_1}(1)z_{k_2}(2)\rho _{k\kappa }^\gamma (1,1)\\ & \times C_{000}^{k_2k_1k}c_{k_10}(j_1j_1^{})c_{k_20}(j_2j_2^{})P_k(\mathrm{cos}\theta ).\end{array}$$
(21)
The summation extends over $`k_1,k_2`$ and $`k`$.

In the limiting case of unpolarized photons Eq.(21) reduces to a simple form. Using Eq. (17) and some properties of $`9j`$ symbols and Racah coefficients \[REFERENCES\], we get

$$\begin{array}{cc}\overline{\epsilon }=& _kz_k(1)z_k(2)(1)^{j_1+j_2}c_{k0}(j_1j_1^{})c_{k0}^{}(j_2j_2^{})\\ & \times J_cj_1J_bJ_cj_1^{}J_b^{}J_bj_2J_aJ_bj_2^{}J_a^{}\\ & \times w(J_bJ_b^{}j_1j_1^{};kJ_a)w(J_bJ_b^{}j_2j_2^{};kJ_c)P_k(\mathrm{cos}\theta ).\end{array}$$
(22)
Note that this is identical with Eq.(25) of reference\[REFERENCES\], as it should be.

Experiments on the xenon atom were carried out by Schmidt and his co-workers using $`94.5eV`$ synchrotron radiation \[REFERENCES\]. They used a perpendicular plane geometry to describe the process. The collision frame $`x,y,z`$ is attached to the target where the $`z`$ axis coincides with the direction of the photon beam. The arbitrary polarization of the incident beam from the synchrotron is described by the Stokes parameters $`S_1,S_2`$ and $`S_3`$. Both $`S_1`$ and $`S_2`$ refer to the same quantity, but with differently oriented axes. One can make $`S_2=0`$ by choosing the $`x`$ axis of the collision frame to coincide with the direction of maximum linear polarization, i.e. the major axis of the polarization ellipse. To compare our results with experimental values we use the same polar and azimuthal angles in the perpendicular plane geometry. Fig.1 shows the perpendicular plane geometry described above, $`e_1`$ and $`e_2`$ being the directions of emission of the photo- and the Auger electron respectively. $`\theta `$ is the angle between their directions of emission. We have calculated the theoretical value of the angular correlation function for two different cases.
(i) The photo-electron is observed in a fixed direction and the Auger electron spectrometer is turned around to get the angular distribution of the Auger electrons with respect to the photo-electron. Here the maximum allowed value of $`k`$ is $`2j_2`$.
(ii)The second one is the complementary case, i.e. the Auger electron is observed in a fixed direction and the photo-electron spectrometer is turned around to get the angular distribution of the photo-electrons with respect to the Auger electron. Here the maximum allowed value of $`k`$ is $`2j_{1,\mathrm{max}}`$, $`j_{1,\mathrm{max}}`$ is the maximum value of $`j_1`$ for the possible photoionization channels.

The value of $`k`$ gives the highest order of the Legendre polynomials occurring in the correlation function. Interchannel interaction of the different photo-electron channels contributes to the angular correlation pattern by introducing the different terms, however, the total intensity remain unchanged. This inter channel interaction is treated as it was in reference \[REFERENCES\].

As in reference \[REFERENCES\] we have defined the angular correlation function to be the angular part of the expectation value of the efficiency operator. Solid lines represents the theoretically calculated plot and the dots represents the experimental plot \[REFERENCES\]. For a linearly polarized incident photon beam the angular correlation function for our case turns out to be

i) Case 1: $`S_1=1,S_2=0,S_3`$ unknown. The photo-electron is observed in a fixed direction and the Auger electron spectrometer is turned around to get the angular distribution of the Auger electron with respect to the photo-electron.

$$W(\theta )1+1.314P_2(\mathrm{cos}\theta )+1.100P_4(\mathrm{cos}\theta ).$$
(23)
ii) Case 2: $`S_1=1,S_2=0,S_3`$ unknown. The Auger electron is observed in a fixed direction and the photo-electron spectrometer is turned around to get the angular distribution of the photo-electron with respect to the Auger electron.

$$W(\theta )1+0.817P_2(\mathrm{cos}\theta )+0.602P_4(\mathrm{cos}\theta )+0.570P_6(\mathrm{cos}\theta ).$$
(24)
In both the cases one of the electron spectrometers is kept fixed along the direction of the electric field vector (x-axis). The index $`k`$ in the general theoretical expression for $`\overline{\epsilon }`$ depends on the angular momenta of the emitted electrons. Hence, the structure of the angular correlation pattern depends on this index. If higher order angular momenta are involved the angular correlation pattern has more structure. This is clear from the figures 2 and 3. Since the distribution of the photo-electron with respect to the fixed Auger electron direction involves higher order angular momenta, the angular correlation patterns has more structure.

Figure 1 : Perpendicular plane geometry used in the experiments by Schmidt and his co-workers

Figure 2. Angular correlation pattern for xenon due to a linearly polarized photon beam($`S_1=1,S_2=0,S_3`$ unknown) of $`94.5eV`$ ($`4d_{5/2}`$ photoionization followed by $`N_5O_{23}O_{23}^1S_0`$ Auger decay). The photo-electron is observed in a fixed direction\[REFERENCES\].

Figure 3. Angular correlation pattern for xenon due to a linearly polarized photon beam($`S_1=1,S_2=0,S_3`$ unknown) of $`94.5eV`$ ($`4d_{5/2}`$ photoionization followed by $`N_5O_{23}O_{23}^1S_0`$ Auger decay). The Auger electron is observed in a fixed direction\[REFERENCES\].

Acknowledgment: One of the author (CS) would like to acknowledge the financial support provided by the University Grants Commission of India.


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# 1 Introduction

## 1 Introduction

The AdS/CFT correspondence  gives us a deep understanding of duality between string theory and gauge theory. Furthermore, from this we would know how the closed string theory can be realized in terms of non-gravitational theory. In the most interesting case $`AdS_5\times S^5`$ the conjectured duality to $`𝒩=4`$ super Yang-Mills theory has been checked on the supergravity level . In order to show this in full string theory we must analyze the world-sheet theory in the presence of RR-flux. Recently, an intriguing progress has been made in this direction . In the papers  it was shown that the Penrose’s limit  of $`AdS_5\times S^5`$ in type IIB string theory is exactly solvable (see also related papers ). The background in this limit is described by the maximally supersymmetric pp-wave (plane-fronted wave with parallel rays) with RR-flux .

The explicit metric of pp-wave  is given by

$`ds^2=4dx^+dx^{}\mu ^2{\displaystyle \underset{i=1}{\overset{8}{}}}(z^i)^2(dx^+)^2+{\displaystyle \underset{i=1}{\overset{8}{}}}(dz^i)^2,`$ (1.1)
where we have defined the light-cone coordinate $`x^\pm =\frac{x^0\pm x^9}{2}`$ and the RR-flux $`F_{+1234}=F_{+5678}`$ is proportional to $`\mu `$. Using this solvable limit the authors of  construct the explicit map between states of the string theory in pp-wave background and the operators in the large $`N`$ limit of $`𝒩=4`$ super Yang-Mills theory which have large $`U(1)`$ R-charge $`JN^{\frac{1}{2}}`$. These operators can be regarded as ‘almost chiral primary’ operators and the deviations from chiral primary represent stringy excitations.

In this paper we would like to consider the pp-wave limit of orbifolded $`AdS_5\times S^5`$, especially $`AdS_5\times S^5/Z_M`$ (see  for the tests of duality on the supergravity level). The orbifold action acts on the four coordinates $`(z_6,z_7,z_8,z_9)`$ in the background (1.1). This example is interesting because of two reasons. First we can discuss the less supersymmetric $`𝒩=2`$ quiver gauge theory (see also papers  for the enhancement of $`𝒩=4`$ supersymmetry in the pp-wave limit of $`𝒩=1`$ gauge theory). Secondly an orbifold is a good example of a stringy geometry and thus it will be important to see how its structure can be seen in the gauge theory side. The duality in this orbifolded pp-wave was already implied in  and the particular case $`M=2`$ was briefly discussed in . Below we investigate the detailed correspondence for the $`Z_M`$ orbifolded string theory in both the untwisted sector and twisted sectors. In particular we explicitly quantize the world-sheet theory on the orbifolded pp-waves. This analysis reveals the interesting interpretation of the twisted boundary condition in the orbifolded world-sheet theory from the viewpoint of the $`𝒩=2`$ quiver gauge theory. This enables us to see that the string spectrum is exactly matched with the gauge theory calculation up to order $`g(g_{YM}^2)`$ correction. We also mention a similar analysis for more general orbifolds.

The contents of this paper is as follows. In section two we briefly review the results in . In section three we quantize the orbifolded string theory on pp-wave and discuss its correspondence with the $`𝒩=2`$ quiver gauge theory. In section four we mention general orbifolds. In section five we draw conclusions.

While preparing this paper for publication, we received the preprints  which have some overlap with ours.

## 2 String on pp-waves and $`𝒩=4`$ super Yang-Mills

In  it was proposed that the AdS/CFT correspondence  in the Penrose’s limit is the duality between the string theory in the pp-wave background (1.1) and the $`𝒩=4`$ super Yang-Mills theory. The near horizon limit of a system of $`N`$ D3-branes is described by the geometry $`AdS_5\times S^5`$ and its explicit metric is given by

$`ds^2=R^2\left(dt^2\mathrm{cosh}^2\rho +d\rho ^2+\mathrm{sinh}^2\rho d\mathrm{\Omega }_3^2+d\psi ^2\mathrm{cos}^2\theta +d\theta ^2+\mathrm{sin}^2\theta d\mathrm{\Omega }_3^{}_{}{}^{}2\right),`$ (2.2)
where $`R=(4\pi gN\alpha ^2)^{\frac{1}{4}}`$ is the radius of $`S^5`$. For this background the Penrose’s limit, which is generally defined as the limiting procedure of taking infinitely small neighborhoods of null geodesic, is given by the limit $`R\mathrm{}`$ focusing on $`\rho =\theta =0`$ with the following scaling333In taking this limit one may consider that the periodicity of $`\psi `$ will lead to that of $`x^+`$. One way to see that the periodicity is not important in the Penrose’s limit is to take another Penrose’s limit discussed in . We thank A.A.Tseytlin for pointing out this to us. We can show that even if we modify the scaling (2.3) such that $`x^+=\frac{t+\lambda \psi }{1+\lambda }`$ (others are not changed), we can obtain the same results (e.g.(1.1) and (2.12)) in the region $`\mathrm{\Delta }J`$.

$`x^+={\displaystyle \frac{t+\psi }{2}},x^{}={\displaystyle \frac{R^2(t\psi )}{2}},\rho ={\displaystyle \frac{r}{R}},\theta ={\displaystyle \frac{y}{R}}.`$ (2.3)
Then we obtain exactly the pp-wave background (1.1) with $`\mu =1`$.

The pp-wave background (1.1) in light-cone Green-Schwarz(GS) string theory is described by the following world-sheet Lagrangian

$`={\displaystyle \frac{1}{2}}\left[_+z^i_{}z^i(2\pi \alpha ^{}p^+\mu )^2(z^i)^2\right],`$ (2.4)
where $`z^i(i=1,2,\mathrm{},8)`$ are the scalar fields corresponding to the spacetime coordinates not in the light-cone direction and we omit the terms which include sixteen fermions $`S^{1a}`$ and $`S^{2a}(a=1,2,\mathrm{},8)`$. In this paper we mainly show the analysis of bosonic operators because the fermionic sector can be examined similarly.

An operator of conformal dimension $`\mathrm{\Delta }`$ and R-charge $`J`$ in the gauge theory side corresponds to a state in the Green-Schwarz string which has the light-cone momentum $`p^{},p^+`$ by the following rule

$`2p^{}=\mathrm{\Delta }J,2p^+={\displaystyle \frac{\mathrm{\Delta }+J}{R^2}}.`$ (2.5)
In order to keep the value of $`p^+`$ and $`p^{}`$ finite we focus on the operator $`\mathrm{\Delta }JN^{\frac{1}{2}}`$ in the large $`N`$ limit. We always assume this scaling below in this paper.

In this duality  the ground state $`|\text{vac},p^{}`$=0$`,p^+`$ of string theory in pp-wave background is identified with the operator $`\text{tr}[Z^J]`$ , which has the conformal dimension $`\mathrm{\Delta }=J`$. The complex scalar field $`Z`$ represents the transverse complex scalar field whose spin corresponds to the value $`J`$. The excitations in the string theory correspond to the insertions of fields $`\mathrm{\Phi }^i`$ (4 transverse scalars), $`\chi _{J=1/2}^a`$ (8 fermions) or covariant derivatives $`D_i`$ ($`i=1,2,3,4`$) in $`\text{tr}[Z^J]`$. The map between them is roughly given as follows

$`a_n^iD_iZ(i=1,2,3,4),`$ (2.6)
$`a_n^j\mathrm{\Phi }^j(j=5,6,7,8),`$ (2.7)
$`S_n^a\chi _{J=1/2}^a(a=1,2,\mathrm{},8),`$ (2.8)
where $`a_n^i`$ and $`S_n^a`$ denote the bosonic and fermionic oscillators with the level $`n`$ (following the convention in ) of the Green-Schwarz string in the light-cone gauge.

The detailed map including the level $`n`$ is more complicated and shows the way how the stringy excitations are translated into the gauge theoretic counterparts . Let us consider the insertion of $`\mathrm{\Phi }^{i_j}`$ operators $`s`$ times into the $`\text{tr}[Z^J]`$ at just before $`l_j`$-th $`Z`$ and summing over $`l_j`$

$`{\displaystyle \underset{l_i=0}{\overset{J1}{}}}{\displaystyle \underset{i=1}{\overset{s}{}}}\mathrm{exp}\left(2\pi i{\displaystyle \frac{ł_in_i}{J}}\right)\mathrm{tr}\left((Z)^{k_1}\mathrm{\Phi }(Z)^{k_2}\mathrm{\Phi }\mathrm{}(Z)^{k_s}\mathrm{\Phi }(Z)^{J_{i=1}^sk_s}\right)`$
$`=`$ $`{\displaystyle \underset{l_i=0}{\overset{J1}{}}}\mathrm{exp}\left(2\pi i{\displaystyle \frac{l_1_{j=1}^sn_j}{J}}\right){\displaystyle \underset{i=1}{\overset{s}{}}}\mathrm{exp}\left(2\pi i{\displaystyle \frac{(ł_il_1)n_i}{J}}\right)\mathrm{tr}\left((Z)^{k_1}\mathrm{\Phi }\mathrm{}(Z)^{k_s}\mathrm{\Phi }(Z)^{J_{i=1}^sk_s}\right)`$
(2.9)
where the value $`_{j=1}^ik_j`$ is equal to the $`i`$-th smallest value among $`l_j`$’s. Then it vanishes except $`_{i=1}^sn_i=0`$ by summing up $`l_1`$ with fixing $`l_il_1`$ using the cyclic property of the trace. Thus we must require this relation. Even though there is an ambiguity on the correct ordering at $`l_i=l_j`$, it will not be important in the “dilute gas” approximation . Note that if one regards the positions of $`\mathrm{\Phi }^{i_j}`$ as the physical positions of $`s`$ point particles in 1+1 dimensional spacetime $`\mathrm{\Sigma }`$, the discrete Fourier transformation in (2.9) defines the ‘momentum’ $`n_i`$ for each particle and the relation $`_{i=1}^sn_i=0`$ is interpreted as momentum conservation. Furthermore, if we identify $`\mathrm{\Sigma }`$ with the string would-sheet, then the “string of $`Z`$’s” can be regarded as the physical string as argued in .

In string theory side we can interpret the operator (2.9) as

$`{\displaystyle \underset{j=1}{\overset{s}{}}}(\alpha _{n_j}^{i_j})|\text{vac},0,p^+.`$ (2.10)
Note that the above state satisfies the level matching condition $`_in_i=0`$ as expected. In string theory side we can compute the light-cone energy

$`2p^{}={\displaystyle \underset{j=1}{\overset{s}{}}}\sqrt{1+{\displaystyle \frac{n_j^2}{(\alpha ^{}p^+)^2}}}.`$ (2.11)
The duality tells us the relation (2.5) and we obtain

$`\mathrm{\Delta }J={\displaystyle \underset{j=1}{\overset{s}{}}}\sqrt{1+{\displaystyle \frac{4\pi gNn_j^2}{J^2}}}.`$ (2.12)
This prediction can be checked in the first order of the coupling constant $`g`$ by the calculation in the large $`N`$ limit of $`𝒩=4`$ super Yang-Mills theory .

## 3 Strings on $`Z_M`$ orbifolded pp-wave and $`𝒩=2`$ quiver gauge theory

The low energy limit of $`N`$ D3-branes on the orbifold $`C^2/Z_M`$ can be described by the $`𝒩=2`$ quiver gauge theory , where the orbifold action is defined as follows

$`(\varphi _1,\varphi _2)(e^{\frac{2\pi i}{M}}\varphi _1,e^{\frac{2\pi i}{M}}\varphi _2),`$ (3.13)
where $`\varphi _1=z_6+iz_7`$ and $`\varphi _2=z_8+iz_9`$ denote the coordinates of $`C^2/Z_M`$ (see (1.1)). In the near horizon limit we obtain the geometry $`AdS_5\times S^5/Z_M`$ and AdS/CFT correspondence tells us the duality between this background and the $`𝒩=2`$ gauge theory . The metric of this background is given by the metric (2.2) orbifolded by the $`Z_M`$ action only on $`\mathrm{\Omega }_3^{}`$ and the value of radius is given by $`R=(4\pi gNM\alpha ^2)^{\frac{1}{4}}`$ because we start with $`MN`$ D3-branes and further we impose the $`Z_M`$ projection. In this section we would like to investigate the AdS/CFT correspondence by taking the Penrose’s limit.

### 3.1 GS string on orbifolded pp-waves

The Penrose’s limit of $`AdS_5\times S^5/Z_M`$ is the $`Z_M`$ orbifold of the pp-wave background (1.1). Since the orbifold projection does not act on the light-cone direction, we can describe GS string theory in this background simply by taking the $`Z_M`$ orbifold in the sense of world-sheet theory in light-cone gauge (refer to  for the detailed analysis of GS string theory on pp-wave). Then the orbifold action in string theory is defined by (3.13) identifying the coordinate $`z^i`$ and $`\varphi _i`$ with the world-sheet scalar fields.

The $`m`$-th twisted sector is defined by the following boundary condition

$`z^i(\sigma +1,\tau )=z^i(\sigma ,\tau ),(i=1,2,3,4)`$
$`\varphi _1(\sigma +1,\tau )=e^{\frac{2\pi im}{M}}\varphi _1(\sigma ,\tau ),\varphi _2(\sigma +1,\tau )=e^{\frac{2\pi im}{M}}\varphi _2(\sigma ,\tau ).`$ (3.14)
We have also sixteen real fermions $`S^{1a}`$ and $`S^{2a}`$ and they are also divided into two groups. The eight fermions in one group obey the trivial boundary condition and the other eight are twisted by the phase $`e^{\frac{\pm 2\pi i}{M}}`$.

For example, the mode expansions of (twisted) boson $`\varphi _1`$ are given by

$`\varphi _1(\sigma ,\tau )=i{\displaystyle \underset{n𝐙}{}}({\displaystyle \frac{1}{\omega _n}}e^{2\pi i(n\delta )\sigma i\omega _n\tau }\alpha _{n\delta }^{1L}+{\displaystyle \frac{1}{\omega _n^{}}}e^{2\pi i(n+\delta )\sigma i\omega _n^{}\tau }\alpha _{n+\delta }^{1R}),`$
$`\overline{\varphi }_1(\sigma ,\tau )=i{\displaystyle \underset{n𝐙}{}}({\displaystyle \frac{1}{\omega _n^{}}}e^{2\pi i(n+\delta )\sigma i\omega _n^{}\tau }\overline{\alpha }_{n+\delta }^{1L}+{\displaystyle \frac{1}{\omega _n}}e^{2\pi i(n\delta )\sigma i\omega _n\tau }\overline{\alpha }_{n\delta }^{1R}),`$ (3.15)
where $`\delta =m/M`$ and we can obtain the expression of $`\varphi _2`$ by replacing $`\delta `$ with $`\delta `$. Here we also defined

$`\omega _n=\pm 2\pi \sqrt{(n\delta )^2+(\alpha ^{}p^+\mu )^2}\text{(}+\text{ for }n>0\text{}\text{ for }n0\text{)}`$
$`\omega _n^{}=\pm 2\pi \sqrt{(n+\delta )^2+(\alpha ^{}p^+\mu )^2}\text{(}+\text{ for }n0\text{,}\text{ for }n<0\text{)}.`$ (3.16)
Then the usual canonical quantization of the Lagrangian (2.4) gives

$`[\alpha _{n\delta }^{1L},\overline{\alpha }_{n^{}+\delta }^{1L}]=\omega _n\delta _{n+n^{},0},[\alpha _{n+\delta }^{1R},\overline{\alpha }_{n^{}\delta }^{1R}]=\omega _n^{}\delta _{n+n^{},0},`$
$`[\alpha _{n+\delta }^{2L},\overline{\alpha }_{n^{}\delta }^{2L}]=\omega _n^{}\delta _{n+n^{},0},[\alpha _{n\delta }^{2R},\overline{\alpha }_{n^{}+\delta }^{2R}]=\omega _n\delta _{n+n^{},0}.`$ (3.17)
The vacuum state of the world-sheet theory in the $`m`$-th twisted sector is defined by

$`\alpha _{n\delta }^{1L}|\text{vac}_m=\overline{\alpha }_{n\delta }^{1R}|\text{vac}_m=\alpha _{n\delta }^{2R}|\text{vac}_m=\overline{\alpha }_{n\delta }^{2L}|\text{vac}_m=0(n1),`$
$`\alpha _{n+\delta }^{1R}|\text{vac}_m=\overline{\alpha }_{n+\delta }^{1L}|\text{vac}_m=\alpha _{n+\delta }^{2L}|\text{vac}_m=\overline{\alpha }_{n+\delta }^{2R}|\text{vac}_m=0(n0).`$ (3.18)
The bosonic part of the light-cone Hamiltonian is given by

$`H`$ $`=`$ $`H_0+H_{\text{flat}}+{\displaystyle \frac{1}{2\pi \alpha ^{}p^+}}{\displaystyle \underset{n=0}{\overset{\mathrm{}}{}}}\left[\alpha _{n\delta }^{1L}\overline{\alpha }_{n+\delta }^{1L}+\overline{\alpha }_{n\delta }^{1R}\alpha _{n+\delta }^{1R}\right]`$ (3.19)
$`+{\displaystyle \frac{1}{2\pi \alpha ^{}p^+}}{\displaystyle \underset{n=1}{\overset{\mathrm{}}{}}}\left[\overline{\alpha }_{n+\delta }^{1L}\alpha _{n\delta }^{1L}+\alpha _{n+\delta }^{1R}\overline{\alpha }_{n\delta }^{1R}\right]+(\varphi _2\text{part}),`$
where $`H_0`$ and $`H_{\text{flat}}`$ denote the contributions from zero-modes and four bosons in the non-orbifold direction $`(x^1,x^2,x^3,x^4)`$. We omit these detailed forms because both contributions are the same as in .

For example, the oscillators $`\alpha _{n\delta }^{1L}`$ and $`\overline{\alpha }_{n\delta }^{1R}`$ in the $`m`$-th twisted sector have the light-cone energy

$$2p^{}=\sqrt{\mu ^2+\frac{(n+\delta )^2}{(\alpha ^{}p^+)^2}}.$$
(3.20)
We assume that the zero-energy (or the value of $`p^{}`$ for the lowest state) in the twisted sector is zero and will see that the desirable spectrum is obtained in twisted sectors later. Note also that if we take the limit $`\mu 0`$, then we reproduce the mass spectrum of familiar string theory on the orbifold $`C^2/Z_M`$.

Then the spectrum should be $`Z_M`$ projected and also satisfy the level matching condition. The level is defined to be the summation of ‘$`n\pm \delta `$’ with respect to each oscillator for a given state. The level in the left-moving sector should be equal to that in the right-moving sector.

Now it is convenient to extract the creation operators and we rename them as follows

$`\alpha _n^1`$ $``$ $`\alpha _{n\delta }^{1L}(n0),\alpha _{n+\delta }^{1R}(n>0),`$
$`\overline{\alpha ^1}_n`$ $``$ $`\overline{\alpha }_{n+\delta }^{1L}(n<0),\overline{\alpha }_{n\delta }^{1R}(n0),`$
$`\alpha _n^2`$ $``$ $`\alpha _{n+\delta }^{2L}(n<0),\alpha _{n\delta }^{2R}(n0),`$
$`\overline{\alpha ^2}_n`$ $``$ $`\overline{\alpha }_{n\delta }^{2L}(n0),\overline{\alpha }_{n+\delta }^{2R}(n>0).`$ (3.21)
Note also the $`Z_M`$ action

$`\alpha _n^1e^{2\pi i\delta }\alpha _n^1,\overline{\alpha ^1}_ne^{2\pi i\delta }\overline{\alpha ^1}_n,\alpha _n^2e^{2\pi i\delta }\alpha _n^2,\overline{\alpha ^2}_ne^{2\pi i\delta }\overline{\alpha ^2}_n,`$ (3.22)
and the level of left-mover minus that of right-mover for $`\alpha _n^1,\overline{\alpha ^1}_n,\alpha _n^2`$ and $`\overline{\alpha ^2}_n`$ are given by $`n\delta ,n+\delta ,n+\delta `$ and $`n\delta `$, respectively. Then we can construct all states by operating these on the $`m`$-th twisted vacuum and requiring the level matching condition and invariance under the $`Z_M`$ action. Note that there are two types of $`Z_M`$ invariants, i.e. a product of $`M`$ oscillators in (3.21) which have the same ‘$`Z_M`$ charge’ of (3.22) and products of different ‘$`Z_M`$ charge’ oscillators. The differences of the levels of these invariants are integer.

Finally let us briefly mention the fermionic zeromodes. The orbifold projection acts on the fermionic fields as they are space-time spinors. In untwisted sector the fermion zero modes $`S_0^{1a},S_0^{2b},(a,b=1,2,\mathrm{},8)`$ satisfy the relation $`\{S_0^{ia},S_0^{jb}\}=\delta _{ab}\delta _{ij}`$. We can quantize these and get $`2^8`$ “massless” states if we consider the flat space not the orbifold. In the orbifold theory the $`Z_M`$ acts on them as phase factor $`e^{2\pi i(s_3s_4)/M}`$ where $`s_3`$ and $`s_4`$ are spin along $`(x_6,x_7)`$ and $`(x_8,x_9)`$, respectively, and $`s_3,s_4=\pm \frac{1}{2}`$. In the twisted sector we have eight fermion zero modes $`S_0^a`$ and after the quantization we have $`2^4=8`$bosons$`+`$8 fermions “massless” states. Four bosons parameterize the hyperkahler moduli of the vanishing cycles and the other four bosons explain the RR field moduli if we set $`\mu =0`$.

### 3.2 $`𝒩=2`$ quiver gauge theory and string spectrum

The quiver gauge theory is defined by the corresponding quiver diagram . In our case we consider the quiver diagram of $`A_{M1}`$ type, which has $`M`$ nodes and arrows between them. Each node represents a gauge group $`U(N)`$ and we denote the corresponding $`i`$-th vector multiplet as $`(Z_i,W_i)`$ in the $`𝒩=1`$ superfield notation. Thus its gauge group444Note that in the context of AdS/CFT correspondence $`N`$ $`U(1)`$ factors of $`G`$ will be decoupled . is $`G=_{i=1}^MU(N)`$. It should be also noted that the gauge coupling $`g^{}`$ of each $`U(N)`$ gauge theory is given by $`g^{}=Mg`$ .

In the quiver diagram the arrow pointing one direction corresponds to the superfield $`Q_i^1,\overline{Q}_i^2`$, which is bifundamental matters $`(\overline{N},N)`$ with respect to $`i`$-th and $`i+1`$-th gauge groups, and the other arrow to $`Q_i^2,\overline{Q}_i^1`$. These form $`M`$ hyper multiplets $`(Q_i^1,\overline{Q}_i^2)`$, $`(i=1,\mathrm{},M)`$. Below we regard the index $`i`$ as $`Z_M`$ valued. The R-charges of these fields are summarized in Table 1.

Here $`j`$ and $`r`$ are the spin of $`SU(2)_R`$ and $`U(1)_R`$, respectively. This gauge theory has the $`𝒩=2`$ superconformal symmetry. The chiral primary operators are operators with $`\mathrm{\Delta }=2j+r/2`$ . Below we also use the $`Z_M`$ projected $`NM\times NM`$ matrices $`Z,Q^1,Q^2`$ and they are defined as follows

$`Z=\left(\begin{array}{ccccc}Z_1& 0& \mathrm{}& \mathrm{}& 0\\ 0& Z_2& \mathrm{}& \mathrm{}& 0\\ \mathrm{}& \mathrm{}& \mathrm{}& & \mathrm{}\\ \mathrm{}& \mathrm{}& & \mathrm{}& \mathrm{}\\ 0& 0& \mathrm{}& \mathrm{}& Z_M\end{array}\right),Q=\left(\begin{array}{ccccc}0& Q_1& 0& \mathrm{}& 0\\ 0& 0& Q_2& 0& 0\\ \mathrm{}& \mathrm{}& \mathrm{}& \mathrm{}& \mathrm{}\\ \mathrm{}& \mathrm{}& & \mathrm{}& Q_{M1}\\ Q_M& 0& \mathrm{}& \mathrm{}& 0\end{array}\right).`$ (3.33)
After we take the pp-wave limit, we have again the translation rule (2.5) and we should consider the operators which have $`\mathrm{\Delta }J\sqrt{N}`$ only. From the Table 1, we see that they are operators constructed from $`J`$ $`Z`$’s and finite, but, arbitrary numbers of $`Q`$’s and $`\overline{Q}`$’s.555 In this paper, we only consider the single trace operators. The operators of $`\mathrm{\Delta }J=2,3,\mathrm{},`$ such as $`\overline{Z},Q,\mathrm{}`$ also are not considered since we expect such operators have a large conformal dimension in $`N\mathrm{}`$ limit as argued in . Then we can naturally identify the translation rule of the gauge theory operators into the operators in the string theory:

$`(\alpha _n^1,\overline{\alpha ^1}_n,\alpha _n^2,\overline{\alpha ^2}_n)(Q^1,\overline{Q^1},Q^2,\overline{Q^2}).`$ (3.34)
The translation rule with respect to the other bosonic fields in the gauge theory is the same as in the $`𝒩=4`$ case (2.6).

The light-cone energy (3.20) is rewritten in the gauge theoretic language as follows

$`\mathrm{\Delta }J=\sqrt{1+{\displaystyle \frac{4\pi gNM(n+\delta )^2}{J^2}}}=\sqrt{1+{\displaystyle \frac{4\pi g^{}N(n+\delta )^2}{J^2}}},`$ (3.35)
Notice that t’ Hooft coupling again appears correctly.

Next let us consider the correspondence between string states and field theory operators in detail. In the string theory, there are an untwisted and $`M1`$ twisted sectors. To identify the corresponding operators we define the symbol $`P`$, which acts on $`Z,Q`$ and $`\overline{Q}`$ such that the $`Z_M`$ indices are shifted by 1. From this, we can define $`M`$ projectors

$$P_m\frac{1}{M}\underset{j=0}{\overset{M1}{}}\mathrm{exp}\left(\frac{2\pi imj}{M}\right)P^j.$$
(3.36)
Using the projectors, we can decompose any operator constructed from $`Z,Q`$ and $`\overline{Q}`$ as

$$𝒪_m=P_m𝒪(Z,Q,\overline{Q}).$$
(3.37)
Then $`𝒪_m`$ is naively expected to correspond to the $`m`$-th twisted sector.

The most simple example is the following operator

$`P_m\text{t}r\left[(Z_1)^J\right]={\displaystyle \frac{1}{M}}{\displaystyle \underset{j=0}{\overset{M1}{}}}\mathrm{exp}\left({\displaystyle \frac{2\pi imj}{M}}\right)\text{t}r\left[(Z_j)^J\right],`$ (3.38)
which will couple to the $`m`$-th twisted sector and correspond to the $`m`$-th twisted sector vacuum. This speculation can be proved exactly as follows. First note that the disk amplitude $`𝒜`$ of the m-th twisted field in closed string and the open string massless field $`Z`$ is given666Here we defined Tr as the trace for a $`NM\times NM`$ matrix, while tr as the trace for a $`N\times N`$ matrix. by

$`𝒜=\text{Tr}\left[\gamma _mZ^J\right]V_m(V_Z)^J,`$ (3.39)
where $`V_m`$ and $`V_Z`$ are vertex operators of the $`m`$-th twisted closed string and the open string, respectively; $`\mathrm{}`$ denotes the correlation function and the integration over moduli of world-sheet. The Chan-Paton matrix $`\gamma _m`$ represents the ‘Chan-Paton factor’ for $`m`$-th twisted sector as introduced in . Its explicit form is the following diagonal matrix.

$`\gamma _m=\text{diag}(1,e^{\frac{2\pi im}{M}},e^{\frac{4\pi im}{M}},\mathrm{},e^{\frac{2(M1)\pi im}{M}}).`$ (3.40)
Then the trace of Chan-Paton factor is given by $`e^{\frac{2\pi imj}{M}}`$ and thus we finish the proof.

These simple operators (3.38) are chiral primary and their conformal dimensions are given by $`\mathrm{\Delta }J=0`$. Note that for these states the spin of R-symmetry $`SU(2)_R`$ vanishes. In the string theory side we can identify $`𝒪_m`$ with the oscillator vacuum state $`|\text{vac},p^{}=0,p^+_m`$ in $`m`$-th twisted sector.

Next we would like to consider operators corresponding to the excited states. We cannot insert a single operator which has a non-zero $`SU(2)_R`$ charge because of $`Z_M`$ projection. This is consistent with the string theoretic interpretation (3.34). Note that this phenomenon is different from the $`𝒩=4`$ case , where we can insert such a single operator if the ‘momentum’ vanishes $`n=0`$. Thus let us examine more than one excitation. Then a naive guess is, for example, simply following the procedures (2.9) and (3.36)

$$\underset{j=0}{\overset{M1}{}}\mathrm{exp}\left(\frac{2\pi imj}{M}\right)\times \underset{k=0}{\overset{J}{}}\mathrm{exp}(\frac{2\pi ikn}{J})\times \mathrm{tr}\left[(Z_j)^kQ^{}(Z_{j+1})^{Jk}Q^{}\right],$$
(3.41)
where $`Q^{}`$ represents $`Q^i`$ or $`\overline{Q^i}`$. This is, however, incorrect because they do not reproduce the level matching condition. For instance, in $`M=2`$ case the particular operator with $`n=0`$

$$\underset{j=0}{\overset{1}{}}\mathrm{exp}\left(\pi imj\right)\times \underset{k=0}{\overset{J}{}}\mathrm{tr}\left[(Z_j)^kQ_j^1(Z_{j+1})^{Jk}Q_{j+1}^1\right].$$
(3.42)
vanishes except $`m=0`$ since the $`\mathrm{tr}[\mathrm{}]`$ takes the same value for $`j=0`$ and $`j=1`$. However, we have seen that there exists the string state $`\alpha _0^1\alpha _1^1|\text{vac},0,p^+_{m=1}`$, which satisfies the level matching condition. Moreover, we can see that the corrections to $`\mathrm{\Delta }J`$ of order $`g`$ are not reproduced by (3.41). Thus this naive definition is problematic and we should modify the identification.

Remembering the computation of previous disk amplitude (3.39) we would like to propose that the string state

$`{\displaystyle \underset{i=1}{\overset{s}{}}}(\alpha _{n_i}^{j_i})|\text{vac},0,p^+_m,`$ (3.43)
corresponds to the following operator instead of (3.41)

$`{\displaystyle \underset{l_i=0}{\overset{J1}{}}}{\displaystyle \underset{i=1}{\overset{s}{}}}\mathrm{exp}\left(2\pi i{\displaystyle \frac{ł_i(n_i+ϵ_i\delta )}{J}}\right)\mathrm{Tr}\left(\gamma _mZ^{k_1}Q^{}Z^{k_2}Q^{}\mathrm{}Z^{k_s}Q^{}Z^{J_{i=1}^sk_i}\right)`$ (3.44)
$`=`$ $`{\displaystyle \underset{l_i=0}{\overset{J1}{}}}\mathrm{exp}\left(2\pi i{\displaystyle \frac{l_1_{j=1}^s(n_j+ϵ_j\delta )}{J}}\right){\displaystyle \underset{i=1}{\overset{s}{}}}\mathrm{exp}\left(2\pi i{\displaystyle \frac{(ł_il_1)(n_i+ϵ_i\delta )}{J}}\right)`$
$`\times \mathrm{Tr}\left(\gamma _mZ^{k_1}Q^{}Z^{k_2}Q^{}\mathrm{}Z^{k_s}Q^{}Z^{J_{i=1}^sk_i}\right),`$
where we use the same convention as in (2.9) and $`ϵ_i`$ is a sign of $`Q^{}`$’s fractional level777Here we defined the values of $`ϵ_i`$ such that $`ϵ_i=1`$ for $`\overline{Q}^1,Q^2`$ and $`ϵ_i=1`$ for $`Q^1,\overline{Q}^2`$. Then $`n_i+\delta ϵ_i`$ is equal to the level in (3.21). . The operators $`Q^{}`$ inserted in front of the $`l_i`$-th $`Z`$ are equivalent to the string state (3.43) via the rule (3.34). Note that here we used the trace Tr for $`NM\times NM`$ matrices and we assumed that the fields $`Z`$ and $`Q^{}`$ are $`Z_M`$ projected as in (3.33). Then we can see that the level matching condition is satisfied because the last line of (3.44) depends only on $`(l_il_1)`$. Therefore we can find the complete correspondence between the string spectrum and operators in the gauge theory.

The shift of moding $`n_i`$ by $`ϵ_i\delta `$ in the above operator can be explained as follows. It should be required that the operator like (3.44) is invariant under the shift of the position $`Q^{}`$. In particular we can shift the value of $`l_i`$ by $`J`$ which corresponds to the rotation of $`Q^{}`$ in the trace. This is because we can interpret $`l_i/J`$ as the world-sheet periodic coordinate $`\sigma `$ in (3.15) following the general idea of  that the “string of $`Z`$’s” can be regarded as the physical string. If we move one of the fields $`Q^1,\overline{Q^2}`$ (or $`Q^2,\overline{Q^1}`$) so that it crosses the matrix $`\gamma _m`$, then we have the extra factor $`e^{2\pi i\delta }`$ (or $`e^{2\pi i\delta }`$). A typical example is shown below

$`\mathrm{Tr}\left[\gamma _mZ^k\overline{Q}^1Z^{Jk}Q^1\right]=e^{2\pi i\delta }\mathrm{Tr}\left[\gamma _mZ^{Jk}Q^1Z^k\overline{Q}^1\right],`$ (3.45)
where we have employed the commutation relation $`Q^1\gamma _m=e^{2\pi i\delta }\gamma _mQ^1`$. In order to cancel this extra factor we must shift the value of $`n_i`$ by $`ϵ_i\delta `$. Actually under the shift of $`l_i`$ the summation of (3.44) is invariant. In other words, the presence of the matrix $`\gamma _m`$ is equivalent to the existence of Wilson line in the ‘periodic direction $`\sigma `$’ and thus it shifts the value of momentum. In this way the quiver gauge theory operator (3.44) explicitly shows the twisted boundary condition in the string theory of the orbifolded pp-wave!

Let us examine the operator (3.44) in the explicit examples which include two hyper multiplet fields. There are four possibilities of hyper multiplets: $`Q^1\overline{Q^1},Q^2\overline{Q^2},Q^1Q^2`$ and $`\overline{Q^1}\overline{Q^2}`$. These states each correspond to the following four states in pp-wave string theory (see the rule (3.34))

$`\alpha _n^1\overline{\alpha }_n^1|\text{vac},\alpha _n^2\overline{\alpha }_n^2|\text{vac},\alpha _n^1\alpha _n^2|\text{vac},\overline{\alpha }_n^2\overline{\alpha }_n^1|\text{vac}.`$ (3.46)
Note that these states satisfy the level matching condition and the $`Z_M`$ invariance.

We can construct the dual operator in the gauge theory side by using the general formula (3.44). Then we obtain the following result in the $`Q^1Q^2`$ case (up to the normalization factor) after taking the trace with respect to $`j=0,1,\mathrm{},M1`$

$$\underset{j=0}{\overset{M1}{}}\mathrm{exp}\left(2\pi ij\delta \right)\times \underset{k=0}{\overset{J1}{}}\mathrm{exp}\left(\frac{2\pi ik\left(n\delta \right)}{J}\right)\times \text{tr}\left[(Z_j)^kQ_j^1(Z_{j+1})^{Jk}Q_j^2\right],$$
(3.47)
and similar results can be shown in the other three cases.

We can check that this operator has the correct conformal dimension in the large $`N`$ limit

$`\mathrm{\Delta }J=2\sqrt{1+{\displaystyle \frac{4\pi g^{}N(n\delta )^2}{J^2}}}2+{\displaystyle \frac{4\pi g^{}N(n\delta )^2}{J^2}},`$ (3.48)
to the first order in the coupling $`g^{}g_{YM}^2`$ as in the paper 888There is a subtle point in this argument for the operators which are not chiral. Here we assume the momentum independent contributions vanish if $`n=m=0`$.. The correction proportional to $`g^{}N/J^2`$ comes from the interaction $`_{j=0}^{M1}(Z_jQ_j^1\overline{Z}_{j+1}\overline{Q}_{j+1}^1+Z_{j+1}\overline{Q}_{j+1}^1\overline{Z}_jQ_j^1)+(Q^2Z\overline{Q}^2\overline{Z}\text{term})`$. We have also used the “dilute gas” approximation as in 999One can see that the interaction of the form $`Q\overline{Q}Q\overline{Q}`$ does not affect our arguments in the dilute gas approximation. Then we expect this term can be ignored. .

We can also generally check that the spectrum of the string theory is consistent with the quiver gauge theory result at least up to $`g^{}`$ order for the operator form (3.44)

$`\mathrm{\Delta }J={\displaystyle \underset{i=1}{\overset{s}{}}}\sqrt{1+{\displaystyle \frac{4\pi g^{}N(n_i+ϵ_i\delta )^2}{J^2}}}s+{\displaystyle \underset{i=1}{\overset{s}{}}}{\displaystyle \frac{2\pi g^{}N(n_i+ϵ_i\delta )^2}{J^2}}.`$ (3.49)
Finally we would like to mention the gauge theory dual of the string states which include the fermionic operators $`S_n^a(a=1,2,\mathrm{},8)`$. There are four fermionic operators which are $`Z_M`$ invariant. They correspond to fermions in the vector multiplets of $`𝒩=2`$ quiver gauge theory. The other four operators which are not $`Z_M`$ invariant correspond to fermions in the hyper multiplets. Both of them can be treated in the same way as $`Z`$ and $`Q^{}`$, respectively and thus we omit the detailed discussion.

## 4 General orbifolds

Here let us briefly discuss the generalization of previous results for other two dimensional orbifolds $`C^2/\mathrm{\Gamma }`$. First consider non-abelian supersymmetric orbifolds which are classified by $`A`$(=$`Z_M`$),$`D`$,$`E`$ series . In these orbifolds each twisted sector is labeled by the conjugacy class $`𝒞_\beta ,(\beta =1,2,\mathrm{},r)`$ of $`\mathrm{\Gamma }`$. The quiver gauge theories correspond to the regular representation $`\rho _{reg}=_{\alpha =1}^rn_\alpha \rho _\alpha `$, where $`\rho _\alpha (1\alpha r)`$ are irreducible representations of $`\mathrm{\Gamma }`$ and we defined $`n_\alpha \text{dim}\rho _\alpha `$. Their gauge groups are given by $`G=_{\alpha =1}^rU(Nn_\alpha )`$ and each gauge coupling is given by $`\tau _\alpha =n_\alpha \tau /|\mathrm{\Gamma }|(\tau =i/g+\chi )`$. In order to know the coupling of fields in the gauge theory to the $`𝒞_\beta `$ twisted sector we have only to replace (3.36) with

$`{\displaystyle \frac{1}{|\mathrm{\Gamma }|}}{\displaystyle \underset{\alpha =1}{\overset{r}{}}}\chi _\alpha (𝒞_\beta )P_\alpha ,`$ (4.50)
where $`\chi _\alpha (g)=\text{tr}_\alpha (g)`$ denotes the character of an element of $`g\mathrm{\Gamma }`$ in $`\rho _\alpha `$ representation. The symbol $`P_\alpha `$ denotes the projection onto the gauge group $`U(Nn_\alpha )`$. All other arguments (e.g.(3.44)) in the section three can also be generalized for $`D`$ and $`E`$ cases.

It is also interesting to consider non-supersymmetric orbifolds. For example, let us consider the $`Z_M`$ orbifold defined by

$`\varphi _1e^{\frac{2\pi i}{M}}\varphi _1,\varphi _2e^{\frac{2\pi iL}{M}}\varphi _2,`$ (4.51)
where $`L`$ is an odd integer and except for the cases $`L=\pm 1`$ the supersymmetry is completely broken. This orbifold was recently discussed in the context of closed string tachyon condensation . Then we can speculate the same identification (3.34) in the untwisted sector. Here we should regard scalar fields $`Q^1`$ and $`Q^2`$ as $`(Q^1)_{j,j+1},(Q^2)_{j+L,j}`$ instead of $`(Q_1)_{j,j+1}(=Q_j^1),(Q_2)_{j+1,j}(=Q_j^2)`$, where we have written the indices of Chan-Paton matrices explicitly. The quantization of GS string on this nonsupersymmetric background is also the same as in section 3.1. In twisted sectors, however, the spectrum of string is slightly difficult to analyze because of the ambiguity of zero energy. In any case it will be an intriguing fact that we can find string states in untwisted sector whose light-cone energy is independent of the coupling $`g`$. Thus there seem to exist the operators whose conformal dimensions are fixed as $`\mathrm{\Delta }J=0,1,2,\mathrm{}`$ in the large $`N`$ limit of the non-supersymmetric gauge theory if we believe the AdS/CFT correspondence in such a pp-wave limit.

## 5 Conclusions

In this paper we investigated an extension of the AdS/CFT correspondence in the limit of the orbifolded pp-wave background. We examined both the spectrum of states in the orbifolded Green-Schwarz string and the operators in the gauge theory side. The results show that the duality between string theory and $`𝒩=4`$ super Yang-Mills theory discussed in  holds for less supersymmetric case ($`𝒩=2`$ quiver gauge theory). We found an interesting interpretation of the twisted boundary condition in the orbifold theory from the viewpoint of the quiver gauge theory. We also discussed the similar issue in more general orbifolds and found that some parts of the results can be applied to non-supersymmetric orbifolds. It will be also interesting to analyze the pp-wave limit of D3-branes on the orbifolds $`C^3/\mathrm{\Gamma }`$ , which will lead to $`𝒩=1`$ quiver gauge theory (for some previous discussions see ).

Acknowledgments

We thank A.A.Tseylin for useful comments. The research of T.T was supported in part by JSPS Research Fellowships for Young Scientists.


text:
# Efficient implementation of the Projection Operator Imaginary Time Spectral Evolution (POITSE) method for excited states

## 1 Introduction

The00footnotetext: Reprinted from P. Huang, A. Viel, and K. B. Whaley, in Recent Advances in Quantum Monte Carlo Methods, Part II, edited by W. A. Lester, Jr., S. M. Rothstein, and S. Tanaka (World Scientific, Singapore, 2002), p. 111. Projection Operator Imaginary Time Spectral Evolution (POITSE) method has allowed calculation of excited states to be made with diffusion Monte Carlo (DMC) without nodal constraints. The main requirement is that a reasonable ground state wave function be available, which can be obtained from well-established ground state methods such as DMC. The excited states are then accessed via projector operators, whose evolution in imaginary time contain information on excited state energies. In the POITSE method a correlation function of the projection operators is evaluated by Monte Carlo techniques, and then subsequently inverted to obtain spectral functions whose peak positions correspond to excited state energies. This inversion requires an inverse Laplace transform, a notoriously ill-conditioned numerical procedure. In the applications of POITSE made to date, this inversion has been performed with the Maximum Entropy Method (MEM). POITSE has considerable power in allowing analysis of excited states without imposing nodal restrictions. It is particularly useful when some physical insight about the nature of the desired excited states is available. This information can be used to tailor suitable projectors to obtain maximum overlap with the eigenstates of interest. This has been demonstrated recently with permutation symmetry tunneling excitations. In general, the viability and power of the method has now been shown for a range of model systems involving atomic motions. It has been applied to several physical examples of cluster excitations which cannot be addressed by basis set methods, including up to 15-dimensional problems. To our knowledge, the method has not yet been systematically applied to fermion problems, although there is no intrinsic impediment to this.

In this paper we analyze the efficiency and accuracy of the POITSE algorithm for various different implementations of the DMC component of the method. We present a modification of the algorithm that allows the calculation of small energy differences with reduced statistical noise. In Sec. 2, we briefly review the POITSE general formalism and explain in detail the different numerical implementations. Sec. 3 illustrates the different implementations with two applications: the one-dimensional problem of the ammonia inversion mode and the six-dimensional van der Waals vibration of the 4He-benzene dimer.

## 2 Computational Methodology

The general POITSE method involves the Monte Carlo evaluation of an imaginary time ($`\tau =it`$) correlation function $`\stackrel{~}{\kappa }(\tau )`$, and then a subsequent inverse Laplace transform of this correlation function using the Maximum Entropy Method. With an appropriately chosen correlation function, the inverse Laplace transform provides a spectral function whose peak positions correspond to excitation energies. The basic theory and its application to model systems have previously been described in detail, and thus we will only present a brief summary of the relevant formalism.

### 2.1 Theory

The primary quantity of interest in POITSE is the spectral function $`\kappa (E)`$,

$$\kappa (E)=\underset{n}{}|\varphi _0|\widehat{A}|\varphi _n|^2\delta (EE_n+E_0),$$
(1)
where $`\{|\varphi _n\}`$ and $`\{E_n\}`$ are a complete set of energy eigenkets and eigenenergies for the Hamiltonian $`\widehat{H}`$, and $`\widehat{A}`$ is an operator chosen to connect $`|\varphi _0`$ at least approximately to the particular excited state(s) of interest $`|\varphi _n`$. Taking the Laplace transform of Eq. (1), one can obtain the imaginary time correlation function $`\stackrel{~}{\kappa }(\tau )`$, in atomic units ($`\mathrm{}=1`$), as

$`\stackrel{~}{\kappa }(\tau )`$ $`=`$ $`\varphi _0|\widehat{A}e^{(\widehat{H}E_0)\tau }\widehat{A}^{}|\varphi _0`$ (2)
$`=`$ $`{\displaystyle \underset{n}{}}|\varphi _0|\widehat{A}|\varphi _n|^2e^{(E_nE_0)\tau }.`$ (3)
The POITSE approach consists of evaluating $`\stackrel{~}{\kappa }(\tau )`$ by a Monte Carlo algorithm, then taking its inverse Laplace transform to obtain the spectral function $`\kappa (E)`$.

In most situations, however, the ground state $`|\varphi _0`$ is not known exactly. In practice, one typically employs a trial function $`|\mathrm{\Psi }_T`$ and reference energy $`E_{\mathrm{𝑟𝑒𝑓}}`$ which approximate as closely as possible $`|\varphi _0`$ and $`E_0`$, respectively. Use of a reference energy not equal to the exact ground state energy modifies the decay rate of all terms in Eq. (3) by a constant factor of $`E_{\mathrm{𝑟𝑒𝑓}}E_0`$. This results in a systematic bias in the excitation energies of Eq. (1), independent of the usual finite time step bias due to the DMC evaluation of Eq. (3). This bias from $`E_{\mathrm{𝑟𝑒𝑓}}`$ is also independent of whether the true ground state $`|\varphi _0`$ is used.

It has been shown earlier that such systematic bias can be eliminated by introducing the normalization factor

$$\mathrm{\Psi }_T|e^{(\widehat{H}E_{\mathrm{𝑟𝑒𝑓}})\tau }|\mathrm{\Psi }_T.$$
(4)
The removal of bias due to $`E_{\mathrm{𝑟𝑒𝑓}}`$ can be seen from the following arguments. First, replacing $`|\varphi _0,E_0`$ in Eq. (2) with $`|\mathrm{\Psi }_T,E_{\mathrm{𝑟𝑒𝑓}}`$, respectively, and dividing by the additional normalization factor of Eq. (4), leads to the modified decay function

$$\stackrel{~}{\kappa }(\tau )=\frac{\mathrm{\Psi }_T|\widehat{A}e^{(\widehat{H}E_{\mathrm{𝑟𝑒𝑓}})\tau }\widehat{A}^{}|\mathrm{\Psi }_T}{\mathrm{\Psi }_T|e^{(\widehat{H}E_{\mathrm{𝑟𝑒𝑓}})\tau }|\mathrm{\Psi }_T}.$$
(5)
$`|\mathrm{\Psi }_T`$ is then expanded in eigenstates of $`\widehat{H}`$ to yield

$$\stackrel{~}{\kappa }(\tau )=\frac{_n|\mathrm{\Psi }_T|\widehat{A}|\varphi _n|^2e^{(E_nE_{\mathrm{𝑟𝑒𝑓}})\tau }}{_mc_m^2e^{(E_mE_{\mathrm{𝑟𝑒𝑓}})\tau }},$$
(6)
where $`c_m=\mathrm{\Psi }_T|\varphi _m`$. The numerator and denominator of Eq. (6) may then be multiplied by $`e^{(E_0E_{\mathrm{𝑟𝑒𝑓}})\tau }/c_0^2`$ to obtain

$`\stackrel{~}{\kappa }(\tau )`$ $`=`$ $`\left[1+{\displaystyle \underset{m=1}{}}\left({\displaystyle \frac{c_m}{c_0}}\right)^2e^{(E_mE_0)\tau }\right]^1{\displaystyle \underset{n}{}}\left|{\displaystyle \frac{\mathrm{\Psi }_T|\widehat{A}|\varphi _n}{\mathrm{\Psi }_T|\varphi _0}}\right|^2e^{(E_nE_0)\tau }`$ (7)
$``$ $`{\displaystyle \underset{n}{}}|\mathrm{\Psi }_T|\widehat{A}|\varphi _n|^2e^{(E_nE_0)\tau }+O(x).`$ (8)
Here, the prefactor of Eq. (7) was expanded in a power series in $`x`$, where

$$x=\underset{m=1}{}\left(\frac{c_m}{c_0}\right)^2e^{(E_mE_0)\tau }.$$
(9)
When $`|\mathrm{\Psi }_T=|\varphi _0`$, we see that Eq. (8) is identically equal to Eq. (3), and the effects of using a reference energy other than the true ground state energy are completely eliminated. Additive errors of $`O(x)`$ and higher are present when an approximate ground state is used. Note that since the series expansion of Eq. (7) is only convergent for $`c_0>\sqrt{\frac{1}{2}}`$, this does require that a reasonable approximation to the ground state be available. The higher order terms $`O(x)`$ contribute to the spectral function $`\kappa (E)`$ in an additive manner. Consequently, they do not affect the positions of the relevant spectral features of interest, i.e. the dominant leading terms of Eq. (8). In practice, for a reasonable choice of $`|\mathrm{\Psi }_T`$ these additional terms have highly reduced weight. To leading order therefore, the renormalized decay Eq. (5) exhibits the time dependence of Eq. (3), independent of the reference energy $`E_{\mathrm{𝑟𝑒𝑓}}`$. Consequently $`E_{\mathrm{𝑟𝑒𝑓}}`$ may be arbitrarily chosen and varied. The usefulness of this will become more apparent below, in our discussion of numerical implementation.

The numerical inversion of $`\stackrel{~}{\kappa }(\tau )`$ to obtain $`\kappa (E)`$ is an ill-conditioned problem, especially when Monte Carlo noise is non-negligible and/or when the spectral function $`\kappa (E)`$ contains multiple overlapping peaks of comparable intensity. Thus a judicious choice of the operator $`\widehat{A}`$ is necessary to ensure that the time-dependence of $`\stackrel{~}{\kappa }(\tau )`$ is dominated by only one or a few well-separated energy differences. The inverse Laplace transform of $`\stackrel{~}{\kappa }(\tau )`$ is performed using the Bryan implementation of the maximum entropy method. Our use of this approach for the inversion of $`\stackrel{~}{\kappa }(\tau )`$ is identical to that employed in previous POITSE work. We will discuss choices for $`\widehat{A}`$ specific to particular systems of study in Sec. 3.

### 2.2 Numerical Implementation

The correlation function of Eq. (5) may be rewritten in a form amenable to Monte Carlo evaluation as

$$\stackrel{~}{\kappa }(\tau )=\frac{_j\widehat{A}^{}(𝐑_j^{(0)})\widehat{A}(𝐑_j^{(\tau )})w(𝐑_j^{(\tau )})}{_jw(𝐑_j^{(\tau )})},$$
(10)
where $`𝐑_j^{(\tau )}`$ is a guided random walk $`j`$ in multidimensional configuration space, discretized in time steps of size $`\mathrm{\Delta }\tau `$ (a DMC “walker”), and

$`w(𝐑_j^{(\tau )})`$ $`=`$ $`{\displaystyle \underset{m}{}}\mathrm{exp}\{[E_L(𝐑_j^{(m\mathrm{\Delta }\tau )})E_{\mathrm{𝑟𝑒𝑓}}]\mathrm{\Delta }\tau \},`$ (11)
$`E_L(𝐑_j^{(\tau )})`$ $`=`$ $`\mathrm{\Psi }_T^1(𝐑_j^{(\tau )})\widehat{H}\mathrm{\Psi }_T(𝐑_j^{(\tau )}).`$ (12)
The quantities $`w(𝐑_j^{(\tau )})`$ and $`E_L(𝐑_j^{(\tau )})`$ are the usual DMC cumulative weight and local energy, respectively. The evaluation of Eq. (10) begins with a variational Monte Carlo (VMC) walk in which an initial starting ensemble of walkers distributed according to $`\mathrm{\Psi }_T^2(𝐑)`$ is generated using a simple Metropolis method. The starting VMC ensemble is subsequently propagated in imaginary time by a DMC sidewalk, during which Eq. (10) is sampled. Since the maximum entropy analysis requires independent samples of $`\stackrel{~}{\kappa }(\tau )`$, the starting configuration for each DMC sidewalk is taken from the VMC walk every $`100200`$ VMC steps apart, to minimize correlations between successive sidewalks. The set of $`\stackrel{~}{\kappa }(\tau )`$’s evaluated in this manner serve as input for the inverse Laplace transform via MEM. Typically $`100500`$ independent decays are required to produce a converged spectrum $`\kappa (E)`$.

In the original implementation of Blume et al., the DMC weights $`w(𝐑_j^{(\tau )})`$ take on a continuous range of values, and walkers are not destroyed or duplicated. We refer to this approach here as DMC with pure weights. This is the preferable implementation in an ideal situation where high-quality trial functions are available. However, for reasonably complex systems this is often not the case. In addition, it has been shown that DMC with pure weights is unstable for long propagation times. Therefore, as we demonstrate in Sec. 3, a DMC sidewalk that uses pure weights may sometimes be impractical in situations involving small energy differences.

A common solution to the problems associated with pure weights is to introduce branching. The simplest branching scheme rounds the walker weight at every step of the walk to an integer $`n_j=\mathrm{int}[w(𝐑_j^{(\tau )})+\xi ]`$, where $`\xi `$ is an uniformly distributed random number on $`[0,1)`$. A walker $`𝐑_j^{(\tau )}`$ is destroyed for $`n_j=0`$; otherwise, $`n_j`$ copies of walker $`𝐑_j^{(\tau )}`$ are propagated independently in the next DMC move. In this case, the weights $`w(𝐑_j^{(\tau )})`$ take on only integer values, and Eq. (10) becomes

$$\stackrel{~}{\kappa }(\tau )=\frac{1}{n_w}\underset{j^{}}{\overset{n_w}{}}\widehat{A}^{}(𝐑_j^{(0)})\widehat{A}(𝐑_j^{}^{(\tau )}),$$
(13)
where the index $`j`$ denotes the parent walker at initial time $`\tau =0`$ from which walker $`j^{}`$ at time $`\tau `$ descended, and the instantaneous ensemble size $`n_w`$ fluctuates with time. We refer to this approach here as DMC with pure branching. While the pure branching method is formally correct on average and is much more stable numerically, the integer rounding of walker weights can nevertheless lead to greater statistical noise.

To minimize this noise, one can employ a hybrid approach where each weight $`w(𝐑_j^{(\tau )})`$ is allowed to vary continuously, and a walker is only destroyed or duplicated when its weight exceeds some predetermined bounds. In such a situation, it is important that the branching procedure does not artificially alter the ensemble sum of weights $`W_{\mathrm{𝑡𝑜𝑡}}=_jw(𝐑_j^{(\tau )})`$. A combined weighting and branching scheme will in general exhibit less statistical noise than a pure branching scheme. In some cases the noise reduction can be significant. Our implementation of branching is similar to that outlined in Ref. References. About every $`2050`$ DMC time steps, the ensemble is checked for walkers whose weight exceeds the empirically determined bounds $`w_{\mathrm{𝑚𝑖𝑛}}`$ and $`w_{\mathrm{𝑚𝑎𝑥}}`$. A walker $`𝐑_j^{(\tau )}`$ with weight $`w(𝐑_j^{(\tau )})>w_{\mathrm{𝑚𝑎𝑥}}`$ is split into $`n_j=\mathrm{int}[w(𝐑_j^{(\tau )})+\xi ]`$ walkers, each with weight $`w(𝐑_j^{(\tau )})/n_j`$. A walker $`𝐑_j^{(\tau )}`$ with weight $`w(𝐑_j^{(\tau )})<w_{\mathrm{𝑚𝑖𝑛}}`$ is either a) killed with probability $`1w(𝐑_j^{(\tau )})`$, otherwise b) kept with its weight set to unity. The bounds $`w_{\mathrm{𝑚𝑖𝑛}}`$ and $`w_{\mathrm{𝑚𝑎𝑥}}`$ are chosen to give a stable DMC walk with respect to the ensemble size and $`W_{\mathrm{𝑡𝑜𝑡}}`$.

As discussed previously, incorporation of the normalization factor of Eq. (4) into $`\stackrel{~}{\kappa }(\tau )`$ results in a decay independent of the reference energy $`E_{\mathrm{𝑟𝑒𝑓}}`$. Therefore we are free to choose and vary $`E_{\mathrm{𝑟𝑒𝑓}}`$ based on considerations of numerical stability. A common choice of $`E_{\mathrm{𝑟𝑒𝑓}}`$ is the variational energy of the trial function, $`E_{\mathrm{𝑟𝑒𝑓}}=\mathrm{\Psi }_T|\widehat{H}|\mathrm{\Psi }_T/\mathrm{\Psi }_T|\mathrm{\Psi }_T`$, which may be obtained from a separate VMC calculation. One may also choose the ground state energy $`E_{\mathrm{𝑟𝑒𝑓}}=E_0`$, which is readily obtained from standard ground state DMC methods. In our implementation, we begin with an initial choice of $`E_{\mathrm{𝑟𝑒𝑓}}`$ and update $`E_{\mathrm{𝑟𝑒𝑓}}`$ continuously during the course of the DMC walk according to

$$E_{\mathrm{𝑟𝑒𝑓}}^{(\tau +\mathrm{\Delta }\tau )}=E_{\mathrm{𝑟𝑒𝑓}}^{(\tau )}+\frac{\eta }{\mathrm{\Delta }\tau }\mathrm{ln}\left[\frac{_jw(𝐑_j^{(\tau )})}{_jw(𝐑_j^{(\tau +\mathrm{\Delta }\tau )})}\right]$$
(14)
where $`\eta `$ is an empirical update parameter chosen to be as small as possible to avoid biasing the results, typically $`\eta /\mathrm{\Delta }\tau =0.010.3`$. The effect of this updating procedure for $`E_{\mathrm{𝑟𝑒𝑓}}`$ is to keep the average walker weight close to unity, thus preventing the ensemble size and sum of weights from diverging off to infinity or zero. The combination of these various mechanisms serve to ensure a stable DMC walk for long times, thus allowing the evaluation of small energy differences $`E_nE_0`$. In the examples presented in Sec. 3 we will compare the effects of the various DMC schemes described here.

A final note in the implementation concerns the statistical errors in the excited state energy differences $`E_nE_0`$. The MEM inversion of $`\stackrel{~}{\kappa }(\tau )`$ gives the spectral function $`\kappa (E)`$, whose peak positions correspond to excited state energy differences. There is no general approach to assign error bars in the mean peak position, and thus we only report energies to the last significant figure. We determine empirically the position of this last significant figure by examining the convergence of $`E_nE_0`$ with respect to the number of decays $`\stackrel{~}{\kappa }(\tau )`$ used as input for the MEM inversion. Because multiple projectors are usually sampled from the same DMC sidewalk, the relative differences between excited states are expected to be very accurate.

## 3 Examples

### 3.1 NH3 inversion

The first application we discuss here is a POITSE study of the ammonia inversion mode. Freezing all other internal degrees of freedom, the Schrödinger equation for this mode alone is a one-dimensional problem which can be solved exactly by a straightforward Discrete Variable Representation–Finite Basis Representation (DVR–FBR) calculation. The Hamiltonian is given by

$$\widehat{H}=\frac{\mathrm{}^2}{2\mu }\frac{^2}{h^2}+V(h),$$
(15)
where $`h`$ is the distance between the nitrogen atom and the hydrogen plane, $`\mu `$ is the effective mass for the mode and $`V(h)`$ is the double-well inversion potential for tunneling across the hydrogen plane. We use one of the potential forms (“Case b”) proposed by Niño et al. which leads to a tunneling splitting of 1.43 cm-1 for the lowest tunneling pair, and 64.5 cm-1 for the next lowest tunneling pair. The corresponding DVR–FBR energy levels are listed in Table 1 as benchmarks for the POITSE results.

A double well study was previously made in Ref. References to demonstrate the effectiveness of the POITSE method for model systems. However, in that example, the energy differences involved were much larger than those arising in the NH3 inversion problem which we discuss here. While the inversion frequency is high (993 cm-1), the POITSE method allows the computation of an energy difference which is three orders of magnitude smaller. We compare here two different DMC implementations, namely pure weights and pure branching, and demonstrate the limitations associated with the former approach for computing small energy differences. In order to make such a comparison of implementations, it is convenient and indeed preferable to use a system for which exact wave functions can be found.

The trial function $`\mathrm{\Psi }_T(h)`$ used in the Monte Carlo evaluation of Eq. (5) was initially fit to the DVR–FBR ground state eigenfunction $`\mathrm{\Phi }_0(h)`$, and then further optimized by VMC. While numerous sophisticated VMC optimization schemes exist, for a simple one-dimensional problem we found it sufficient to manually vary the trial function parameters to minimize the ground state energy and its variance. We use the analytical form

$$\mathrm{\Psi }_T(h)=\mathrm{exp}[a_0e^{b_0(hc_0)^2}+a_0e^{b_0(h+c_0)^2}+d_0e^{e_0h^4}],$$
(16)
where $`a_0,b_0,c_0,d_0,`$ and $`e_0`$ are parameters listed in Table 2. The corresponding VMC energy is 561.4(3) cm-1, which is less than 2% above the exact ground state value obtained from DVR–FBR.

Since the first excited state $`\mathrm{\Phi }_1(h)`$ of a double well potential is the lowest antisymmetric state, the projector $`\widehat{A}=h`$ was previously used to access this level. In obtaining higher-lying states, choosing $`\widehat{A}`$ to be an integer power of $`h`$ led to a $`\stackrel{~}{\kappa }(\tau )`$ consisting of a superposition of multiple exponential decays. For instance, a choice of $`\widehat{A}\mathrm{\Psi }_T(h)=h^2\mathrm{\Psi }_T(h)`$ resulted in non-negligible overlap with multiple excited levels. Thus an accurate Laplace inversion of the corresponding $`\stackrel{~}{\kappa }(\tau )`$ was more difficult, due to the multiple decay contributions of these states. We use here instead more effective projectors given by the ratio of the eigenfunctions

$$\widehat{A}_n=\frac{\mathrm{\Phi }_n(h)}{\mathrm{\Psi }_T(h)},$$
(17)
where $`\mathrm{\Phi }_n(h)`$ is an excited state eigenfunction obtained from a DVR–FBR calculation. Clearly if the eigenfunctions are numerically exact, this results in an exact projector. Such projectors have also been shown to be useful when only symmetry properties of the eigenfunctions are well characterized. The following analytical expressions were fitted to the DVR–FBR eigenfunctions for the lowest three excited states ($`n=13`$):

$`\mathrm{\Phi }_1(h)`$ $`=`$ $`e^{b_1(hc_1)^2}e^{b_1(h+c_1)^2}`$ (18)
$`\mathrm{\Phi }_2(h)`$ $`=`$ $`a_2[(hf_2)e^{b_2(hc_2)^2}(h+f_2)e^{b_2(h+c_2)^2}]+d_2e^{e_2h^4}`$ (19)
$`\mathrm{\Phi }_3(h)`$ $`=`$ $`a_3[(hf_3)e^{b_3(hc_3)^2}+(h+f_3)e^{b_3(h+c_3)^2}]+d_3he^{e_3h^4}.`$ (20)
The fit parameters are given in Table 2. We emphasize that we are using this example of ammonia inversion to demonstrate and compare the relative efficiency of two different and alternative implementations of the POITSE algorithm. In particular, we shall compare the extent of noise and time step bias of the two different approaches to the DMC evaluation of Eq. (5). Our aim here is not the establish the generality of the method, or its accuracy for a double well problem, both of which have been addressed in earlier work. Instead, we are interested in assessing the relative efficiency of different implementations, and thus it is preferable here to use projectors which are as exact as possible.

Since the lowest tunneling splitting $`E_1E_0`$ is small, the corresponding decay $`\stackrel{~}{\kappa }(\tau )`$ is slow and requires a long DMC propagation. Fig. 1a shows four typical $`\stackrel{~}{\kappa }(\tau )`$’s computed using the original POITSE implementation involving DMC with pure weights. These decays become extremely noisy as the time $`\tau `$ increases. The ensemble local energy $`E_L`$ also exhibits such behavior. This problem is well-known and arises from the fact that for long or even moderate DMC propagation times, the Monte Carlo ensemble averages are dominated by only a few walkers carrying high relative weights. In comparison, Fig. 1b shows typical $`\stackrel{~}{\kappa }(\tau )`$’s obtained from an implementation using DMC sidewalks with pure branching, where walkers are replicated or destroyed at each time step based on integer rounding of their weights as discussed in Sec. 2.2. In both calculations, 2000 walkers were propagated using a time step $`\mathrm{\Delta }\tau `$ of 5 Hartree-1. Clearly there is far less noise at longer times in the pure branching implementation, and thus such an approach is more suitable for the evaluation of small energy differences. Using the pure branching scheme, the Laplace inversion of 600 decays computed up to a final time $`\tau _f`$ of 250000 Hartree-1 results in a single peak at 1.39 cm-1, in reasonable agreement with the DVR–FBR value.

The evaluation of the larger energy differences $`E_2E_0`$ and $`E_3E_0`$ are manageable using both DMC implementations, because the lengths of the corresponding decays are much shorter than for the lowest energy difference $`E_1E_0`$. The use of the projector given in Eq. (17) facilitates the Laplace inversion, since each choice of $`\widehat{A}_n`$ results in a $`\stackrel{~}{\kappa }(\tau )`$ consisting of only one exponential decay. In these calculations, 1000 decays are used as input for the MEM inversion, with each decay computed using an ensemble of 2000 DMC walkers propagated to a final time $`\tau _f`$ of 1500 Hartree-1. The number of decays required for a converged $`\kappa (E)`$ depends on the energy difference of interest and on the time step $`\mathrm{\Delta }\tau `$. In general, for larger time steps, DMC with pure weights requires more sampling to produce fully converged results.

Since DMC methods are subject to a systematic time step bias, we perform a comparative study of the two implementations and their time step dependence. For the computation of the lowest energy difference $`E_1E_0`$ using DMC with pure branching, we find a time step of 5 Hartree-1 to be sufficiently small to give an accurate result within statistical error. However, the time step dependence of higher energy differences is not necessarily the same as that for $`E_1E_0`$. Fig. 2 presents the time step dependence for the calculation of $`E_2E_0`$ and $`E_3E_0`$, using both DMC with pure weights (solid circles) and DMC with pure branching (open diamonds). It is evident that for both DMC implementations, the higher energy differences are more sensitive to time step bias than the lowest energy difference, $`E_1E_0`$. Thus, in order to extract the correct energies in the higher energy range, either a smaller time step would need to be used, or an extrapolation to $`\mathrm{\Delta }\tau =0`$ would need to be performed.

With this simple example, we have shown that two different POITSE implementations, namely DMC with pure weights and DMC with pure branching, lead to the same results. We have also presented a systematic study of the convergence behavior for these two different approaches, and compared with the exact solution obtained from DVR–FBR calculations. For the evaluation of small energy differences, we conclude that a pure branching DMC sidewalk is considerably more efficient than using DMC with pure weights.

### 3.2 4He-benzene dimer

We now demonstrate the use of the POITSE approach for the computation of excited vibrational energies of the 4He-benzene dimer. We treat the benzene as a rigid molecule, and for simplicity we also neglect the rotational kinetic energy of the benzene, i.e. the rotation of benzene relative to helium. In the space-fixed frame, the resulting Hamiltonian is

$$\widehat{H}=\frac{\mathrm{}^2}{2m_0}_0^2\frac{\mathrm{}^2}{2m}_k^2+V(𝐫),$$
(21)
where $`m_0`$ is the benzene mass, $`m`$ is the helium mass, $`_0^2`$ is the Laplacian with respect to the benzene center-of-mass position $`𝐫_0`$, $`_k^2`$ is the Laplacian with respect to the helium position $`𝐫_k`$, and $`V(𝐫)`$ is the 4He-benzene interaction potential. The latter depends only on the relative coordinate vector $`𝐫=𝐫_k𝐫_0`$. The potential is an analytical fit to ab initio MP2 calculations of Hobza et al., and possesses two equivalent global minima of $`66.01`$ cm-1 along the six-fold $`C_6`$-axis, situated at 3.27 Å above and below the benzene plane. While in principle one could transform the Hamiltonian to the center-of-mass frame to yield a three-dimensional problem, as would typically be done in a basis set calculation, sampling the transformed kinetic energy terms becomes more complicated in DMC as additional particles are added, and thus it is technically simpler for us to work with the six-dimensional Hamiltonian as written in Eq. (21).

The trial function $`\mathrm{\Psi }_T(𝐫)`$ is the product of an anisotropic Gaussian binding factor centered on the benzene center-of-mass, and an atom-atom repulsive factor,

$$\mathrm{\Psi }_T(𝐫)=e^{a(x^2+y^2)cz^2}\underset{\alpha }{}e^{t_\alpha (r_\alpha )}\underset{\beta }{}e^{t_\beta (r_\beta )},$$
(22)
where we use for the binding parameters (in atomic units) $`a=0.05`$, $`c=0.06`$. The product over $`\alpha `$ and $`\beta `$ runs over the carbon atoms and hydrogen atoms, respectively. The atom-atom terms $`t_\alpha (r_\alpha )`$ and $`t_\beta (r_\beta )`$ are functions of 4He-carbon and 4He-hydrogen distances $`r_\alpha `$ and $`r_\beta `$ respectively, and their analytical forms are chosen to cancel out the leading singularities in the atom-atom potential energy terms. In this study we use $`t_\alpha (r_\alpha )=c_\alpha r_\alpha ^6`$, $`t_\beta (r_\beta )=c_\beta r_\beta ^5`$, with the parameters (in atomic units) $`c_\alpha =6000`$, $`c_\beta =8000`$. The trial function of Eq. (22) possesses the same $`D_{6h}`$ symmetry as the 4He-benzene potential.

A ground state DMC calculation using the trial function and potential discussed above gives a ground state energy $`E_0=21.61(2)`$ cm-1, which corresponds to about 32% of the global energy minimum of the 4He-benzene potential. Such a high zero-point energy is typical of helium van der Waals systems, and underscores the need for a fully quantum mechanical treatment of the van der Waals degrees of freedom.

We choose the excitation operators $`\widehat{A}^{(\mathrm{\Gamma })}`$ based on symmetry considerations, where the superscript $`\mathrm{\Gamma }`$ denotes an irreducible representation of the $`D_{6h}`$ point group. Since the trial function $`\mathrm{\Psi }_T(𝐫)`$ transforms as the totally symmetric representation $`A_{1g}`$, for a given $`\widehat{A}^{(\mathrm{\Gamma })}`$, the integral $`\mathrm{\Psi }_T|\widehat{A}^{(\mathrm{\Gamma })}|\varphi _n`$ in Eq. (8) is only nonzero for states $`|\varphi _n`$ which transform as $`\mathrm{\Gamma }`$. Thus an appropriate choice of $`\widehat{A}^{(\mathrm{\Gamma })}`$ will, by symmetry, significantly reduce the number of terms in the summation of Eq. (8), leaving only decay terms whose characteristic decay times are presumably more well-separated, and thus easier to resolve. The various choices of the operators $`\widehat{A}^{(\mathrm{\Gamma })}`$ we use here are listed in Table 3, where $`\widehat{A}^(\mathrm{\Gamma })`$ is defined with respect to the benzene principal axis frame centered on the benzene center-of-mass. In this coordinate system, the $`x`$-axis is perpendicular to the benzene C-C bond, the $`y`$-axis lies along the benzene C-H bond, and the $`z`$-axis is perpendicular to the benzene plane.

To evaluate the correlation function $`\stackrel{~}{\kappa }(\tau )`$, we sample an initial ensemble of 1000 walkers from every 100 steps of a VMC walk. This initial ensemble is propagated by a DMC sidewalk with a time step of $`\mathrm{\Delta }\tau =10`$ Hartree-1. In the 4He-benzene system, the energy differences of interest are sufficiently large such that we can employ and compare all three DMC implementations discussed in Sec. 2.2. For the hybrid branching/weighting scheme, the ensemble size and sum of weights in the DMC propagation are kept at approximately 1000 on average by choosing an appropriate set of DMC parameters $`w_{\mathrm{𝑚𝑖𝑛}},w_{\mathrm{𝑚𝑎𝑥}}`$, and $`\eta `$ (Eq. (14)). For DMC with pure weights and DMC with pure branching, the only adjustable parameter is the update parameter $`\eta `$. About 500 independent decays $`\stackrel{~}{\kappa }(\tau )`$ are generated in this manner, and subsequently used as input for the MEM inversion, resulting in the spectral function $`\kappa (E)`$. Each choice of projector $`\widehat{A}^{(\mathrm{\Gamma })}`$ results in a single dominant peak in the corresponding $`\kappa (E)`$, and the peak positions are listed in Table 3. These excited state energies show general agreement (to within $`0.2`$ cm-1) between the three DMC implementations.

In Fig. 3 we superimpose the spectral functions obtained using the hybrid branching/weighting approach. There, the peaks are grouped in doublets whose splittings range from $`0.20.7`$ cm-1. These doublets are due to projectors which are symmetric and antisymmetric with respect to reflection about the benzene plane. They constitute a tunneling splitting between the two equivalent global potential minima along the benzene $`C_6`$-axis, above and below the aromatic ring plane. Tunneling of helium around a planar moiety has also been observed in basis set calculations for the 2,3-dimethylnaphthalene$``$He complex, where the magnitude of the splittings ranged from $`<10^4`$ cm-1 for localized states up to 3.2 cm-1 for highly delocalized states. The tunneling splittings which we obtain here exhibit a decrease in magnitude with increasing energy. Since the energies of highest levels correspond to about 12% of the 4He-benzene potential energy minimum, this decrease in the tunneling splitting can be attributed to increasing anharmonicities in the 4He-benzene interaction potential as these levels approach dissociation. Inclusion of the benzene rotational kinetic energy term into the Hamiltonian of Eq. (21) qualitatively changes the features of the energy spectrum, removing this decrease in the tunnel splitting. The specific effects of this rotational contribution, as well as the general physics of 4HeN-benzene clusters, will be reported in a future study.

## 4 Conclusion

We have extended the applicability of the POITSE method by introducing branching processes in the DMC evaluation of an imaginary time correlation function $`\stackrel{~}{\kappa }(\tau )`$. The effects of branching were tested in the determination of excited state energies for two simple systems, namely the one-dimensional ammonia inversion mode and the six-dimensional 4He-benzene van der Waals modes. While in an ideal situation one would employ a pure weighting scheme in the DMC propagation, in the ammonia study we were faced with the problem of evaluating a slowly decaying $`\stackrel{~}{\kappa }(\tau )`$ corresponding to a small tunneling splitting. Thus, the incorporation of branching in the DMC sidewalk is essential for the stable computation of small energy differences. We have also provided a comparison between the various branching schemes and the pure weighting scheme in the 4He-benzene example, and have demonstrated that the results obtained are in good numerical agreement.

The incorporation of branching as described here has been critical in allowing excited state energies to now be evaluated for much larger systems using the POITSE approach. Another current modification in progress includes the implementation of descendant weighting techniques to construct an estimate of the exact ground state wave function $`|\varphi _0`$ “on-the-fly”. The projector $`\widehat{A}`$ would then operate on the exact $`|\varphi _0`$, instead of an approximate trial function $`|\mathrm{\Psi }_T`$. These improvements in the general POITSE methodology open the way for efficient and accurate Monte Carlo evaluation of excited state energies for large systems.

## Acknowledgments

Financial and computational support from the National Science Foundation through grant CHE-9616615. An allocation of supercomputing time from the National Partnership for Advanced Computational Infrastructure (NPACI) is gratefully acknowledged.