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# Vacuum structure of spontaneously broken 𝒩=2 supersymmetric gauge theory

## I Introduction

There has been much progress in understanding the dynamics of strongly coupled $`𝒩=1,2`$ supersymmetric (SUSY) gauge theories. The exact effective superpotential can be derived for $`𝒩=1`$ SUSY QCD (SQCD) by using holomorphy properties of the superpotential and the gauge kinetic function . Seiberg and Witten derived the exact low energy Wilsonian effective action for $`𝒩=2`$ SUSY $`SU(2)`$ Yang-Mills theory , and generalized their discussion to the case with up to four massive quark hypermultiplets . The key ingredients which allow us to derive the exact results are duality and holomorphy. One can write down the prepotential and the gauge couplings in terms of the meromorphic differential on the Riemann surface with genus one whose properties are determined by the dynamical scale and the hypermultiplet masses.

The results by Seiberg and Witten were extended to the case with the explicit soft SUSY breaking terms by using the spurion technique. Unless these terms do not change the holomorphy and duality properties of the theory, we can derive the exact effective action for $`𝒩=1`$ and $`𝒩=0`$ (non-supersymmetric) SUSY gauge theories up to the leading order for the soft SUSY breaking terms. In Refs. , the exact superpotential and the phase structure in $`𝒩=1`$ SQCD were discussed based on the $`𝒩=2`$ SUSY gauge theory with some soft breaking terms. In Refs. , the vacuum structure of non-SUSY gauge theory was investigated in which soft SUSY breaking terms directly break $`𝒩=2`$ SUSY to $`𝒩`$=0. As further extensions, the method to introduce non-holomorphic soft SUSY breaking terms was recently discussed .

In this paper, we study a spontaneously broken $`𝒩=2`$ SUSY gauge theory. It is well known that, in the framework of $`𝒩=2`$ SUSY theory, the only possibility to break SUSY spontaneously is to introduce the Fayet-Iliopoulos (FI) term . Therefore, in the following, we consider the gauge theory which includes $`U(1)`$ gauge interaction together with the FI term.

The simplest example of this type of theory is $`𝒩=2`$ SUSY QED (SQED) with the FI term . At the classical level, although SUSY is spontaneously broken in Coulomb branch, there are degenerate vacua (moduli space) which are parameterized by the vacuum expectation value of the scalar field, $`a`$, in the $`U(1)`$ vectormultiplet. The direction of this vacuum degeneracy in the absence of SUSY is called “pseudo flat” direction. However, it is expected that this direction is lifted up, once quantum corrections are taken into account. By virtue of $`𝒩=2`$ SUSY, the effective action is found to be one loop exact, and the effective gauge coupling is given by $`e(a)^21/\mathrm{log}(\mathrm{\Lambda }_L/a)`$, where $`\mathrm{\Lambda }_L`$ is the Landau pole. Note that there are two singular regions in moduli space, namely, the ultraviolet region such as $`|a|\mathrm{\Lambda }_L`$, and the massless singular point at the origin $`a=0`$. Since the effective potential is described as $`Ve(a)^2`$, the potential minimum emerges at the origin, where SUSY is formally restored. However, since this point is the singular point, we conclude that there is no well-defined vacuum in this theory.

In this paper, we investigate the vacuum structure of more interesting theory with spontaneous $`𝒩=2`$ SUSY breaking. Our theory is based on the gauge group $`SU(2)\times U(1)`$ with $`N_f=1,2`$ massless quark hypermultiplets having the same $`U(1)`$ charges. In the ultraviolet region, the behavior of the effective potential can be well understood based on the perturbative discussion, since the $`SU(2)`$ gauge interaction is weak there. On the other hand, it is expected that the behavior of the effective potential in the infrared region is drastically changed compared with SQED, because of the presence of the $`SU(2)`$ gauge dynamics.

The paper is organized as follows. In the next section, we briefly discuss the classical structure of our theory. It is shown that the classical potential has the pseudo flat direction. In Sec. III, the low energy effective action is discussed. In the subsection A, we first make our framework clear, and give general formulae of the effective action. The effective potential can be read off from this effective action, and is explicitly presented in the subsection B. In the subsection C, we give the explicit formulae for the periods and the effective gauge couplings which are necessary to analyze the effective potential. In Sec. IV, the effective potential is numerically analyzed, and the vacuum structures of our theory are investigated for both cases of $`N_f=1`$ (subsection A) and $`N_f=2`$ (subsection B). In Sec. V, we give our conclusions. Some formulae and technical details used in our analysis are summarized in Appendices A and B.

## II Classical structure of $`𝒩=2`$ $`SU(2)\times U(1)`$ gauge theory

In this section, we briefly discuss the classical structure of our theory. The complete analysis of the classical potential was originally addressed in Ref. .

We describe the classical Lagrangian in terms of $`𝒩=1`$ superfields: adjoint chiral superfield $`A_i`$, superfield strength $`W_i`$ and vector superfield $`V_i`$ in the vectormultiplet ($`i=1,2`$ denote the index of the $`U(1)`$ and the $`SU(2)`$ gauge symmetries, respectively), and two chiral superfields $`Q_\alpha ^i`$ and $`\stackrel{~}{Q}_i^\alpha `$ in the hypermultiplet ($`i=1,\mathrm{},N_f`$ is the flavor index, and $`\alpha =1,2`$ is the $`SU(2)`$ color index). The classical Lagrangian is given by

$``$ $`=`$ $`_{HM}+_{VM}+_{FI},`$ (1)
$`_{HM}`$ $`=`$ $`{\displaystyle d^4\theta \left(Q_i^{}e^{2V_2+2V_1}Q^i+\stackrel{~}{Q}_ie^{2V_22V_1}\stackrel{~}{Q}^i\right)}`$ (2)
$`+`$ $`\sqrt{2}({\displaystyle }d^2\theta \stackrel{~}{Q}_i(A_2+A_1)Q^i+h.c.),`$ (3)
$`_{VM}`$ $`=`$ $`{\displaystyle \frac{1}{2\pi }}\text{Im}\left[\text{tr}\left\{\tau _{22}\left({\displaystyle d^4\theta A_2^{}e^{2V_2}A_2e^{2V_2}}+{\displaystyle \frac{1}{2}}{\displaystyle d^2\theta W_2^2}\right)\right\}\right]`$ (4)
$`+`$ $`{\displaystyle \frac{1}{4\pi }}\mathrm{Im}\left[\tau _{11}\left({\displaystyle d^4\theta A_1^{}A_1}+{\displaystyle \frac{1}{2}}{\displaystyle d^2\theta W_1^2}\right)\right],`$ (5)
$`_{FI}`$ $`=`$ $`{\displaystyle d^4\theta \xi V_1},`$ (6)
where $`\tau _{22}=i\frac{4\pi }{g^2}+\frac{\theta }{2\pi }`$ and $`\tau _{11}=i\frac{4\pi }{e^2}`$ are the gauge couplings of the $`SU(2)`$ and the $`U(1)`$ gauge interactions, respectively. Here we take the notation, $`T(R)\delta ^{ab}`$=tr($`T^aT^b)=\frac{1}{2}\delta ^{ab}`$. The same $`U(1)`$ charge of the hypermultiplets is normalized to be one. The last term in Eq. (1) is the FI term with the coefficient $`\xi `$ of mass dimension two.

From the above Lagrangian, the classical potential is read off as

$`V`$ $`=`$ $`{\displaystyle \frac{1}{g^2}}\text{tr}[A_2,A_2^{}]^2+{\displaystyle \frac{g^2}{2}}(q_i^{}T^aq^i\stackrel{~}{q}_iT^a\stackrel{~}{q}^i)^2`$ (7)
$`+`$ $`q_i^{}[A_2,A_2^{}]q^i\stackrel{~}{q}_i[A_2,A_2^{}]\stackrel{~}{q}^i+2g^2|\stackrel{~}{q}_iT^aq^i|^2`$ (8)
$`+`$ $`{\displaystyle \frac{e^2}{2}}\left(\xi +q_i^{}q^i\stackrel{~}{q}_i\stackrel{~}{q}^i\right)^2+2e^2|\stackrel{~}{q}_iq^i|^2`$ (9)
$`+`$ $`2\left(q_i^{}|A_2+A_1|^2q^i+\stackrel{~}{q}_i|A_2+A_1|^2\stackrel{~}{q}^i\right),`$ (10)
where $`A_2`$, $`A_1`$, $`q^i`$ and $`\stackrel{~}{q}_i`$ are scalar components of the corresponding chiral superfields, respectively. The potential minimum is obtained by solving the stationary conditions with respect to these scalar components. There are some solutions, and one example is given by

$`q_\alpha ^i=0,\stackrel{~}{q}_1^\alpha =\delta _1^\alpha \left({\displaystyle \frac{e^2}{\frac{1}{4}g^2+e^2}}\xi \right)^{\frac{1}{2}},\stackrel{~}{q}_j^\alpha =0(j1),`$ (11)
$`A_2+A_1=\left(\begin{array}{cc}\frac{a_2}{2}& 0\\ 0& \frac{a_2}{2}\end{array}\right)+\left(\begin{array}{cc}a_1& 0\\ 0& a_1\end{array}\right)=\left(\begin{array}{cc}0& 0\\ 0& z\end{array}\right),`$ (18)
where $`a_1`$ and $`a_2`$ are complex parameters, and $`z`$ is arbitrary constant. In this example, the gauge symmetry $`SU(2)\times U(1)`$ is broken to $`U(1)`$. The potential energy is given by

$`V={\displaystyle \frac{\xi ^2}{2}}{\displaystyle \frac{e^2g^2}{4e^2+g^2}}.`$ (19)
Note that the classical potential has the pseudo flat direction parameterized by $`a_1`$ or $`a_2`$ with the condition $`a_1+\frac{1}{2}a_2=0`$. We expect that this direction is lifted up, once quantum corrections are take into account, and the true non-degenerate vacuum is selected out after the effective potential is analyzed. This naive expectation seems natural, if we notice that the above potential energy is described by the bare gauge couplings, which should be replaced by the effective one (non-trivial functions of moduli parameters) in the effective theory.

## III Quantum structure of $`𝒩=2SU(2)\times U(1)`$ gauge theory

### A Effective Action

In this subsection, we describe the low energy Wilsonian effective Lagrangian of our theory. If we could completely integrate the action to zero momentum, the exact effective Lagrangian $`_{EXACT}`$ could be obtained, which is described by light fields, the dynamical scale and the coefficient of the FI term $`\xi `$. However, this is highly non-trivial and very difficult task. In the following discussion, suppose that the coefficient $`\xi `$, the order parameter of SUSY breaking, is much smaller than the dynamical scale of the $`SU(2)`$ gauge interaction. Then we consider the effective action up to the leading order of $`\xi `$. The exact effective Lagrangian, if it could be obtained, can be expanded with respect to the parameter $`\xi `$ as

$`_{EXACT}=_{SUSY}+\xi _1+𝒪(\xi ^2).`$ (20)
Here, the first term $`_{SUSY}`$ is the exact effective Lagrangian containing full SUSY quantum corrections. The second term is the leading term of $`\xi `$, and nothing but the FI term at tree level. *** Considering all the symmetries of our theory, we find that the FI term is tree-level exact .  Analyzing the effective Lagrangian up to the leading order of $`\xi `$, we obtain the effective potential of the order of $`\xi ^2`$. The coefficient of $`\xi ^2`$ in the effective potential includes full SUSY quantum corrections. Therefore, in our aim, what we need to analyze the effective potential is nothing but the effective Lagrangian $`_{SUSY}`$.

Except the FI term, the classical $`SU(2)\times U(1)`$ gauge theory has moduli space, which is parameterized by $`a_2`$ and $`a_1`$. On this moduli space except the origin, the gauge symmetry is broken to $`U(1)_c\times U(1)`$. Here $`U(1)_c`$ denotes the gauge symmetry in the Coulomb phase originated from the $`SU(2)`$ gauge symmetry. Before discussing the effective action of this theory, we should make it clear how to treat the $`U(1)`$ gauge interaction part. In the following analysis, this part is, as usual, discussed as a cut-off theory.  There is a possibility that non-trivial fixed point and the strong coupling phase exist in QED . This problem is very difficult, and is out of our scope (see also Ref.  for related discussions). Thus, the Landau pole $`\mathrm{\Lambda }_L`$ is inevitably introduced in our effective theory, and the defined region of the moduli parameter $`a_1`$ is constrained within the region $`|a_1|<\mathrm{\Lambda }_L`$. According to this constraint, the defined region for moduli parameter $`a_2`$ is found to be also constrained in the same region, since two moduli parameters are related with each other through the hypermultiplets. We take the scale of $`\mathrm{\Lambda }_L`$ to be much larger than the dynamical scale of the $`SU(2)`$ gauge interaction $`\mathrm{\Lambda }_{N_f}`$, so that the $`U(1)`$ gauge interaction is always weak in the defined region of moduli space. Note that, in our framework, we implicitly assume that the $`U(1)`$ gauge interaction have no effect on the $`SU(2)`$ gauge dynamics. This assumption is justified in the following discussion about the monodromy transformation (see Eq. (33)).

We first discuss the general formulae for the effective Lagrangian $`_{SUSY}`$, which consists of two parts described by light vectormultiplets and hypermultiplets, $`_{SUSY}=_{VM}+_{HM}`$. The vectormultiplet part $`_{VM}`$, which is consistent with $`𝒩=2`$ SUSY and all the symmetries in our theory, is given by

$`_{VM}={\displaystyle \frac{1}{4\pi }}\text{Im}\left\{{\displaystyle \underset{i,j=1}{\overset{2}{}}}\left({\displaystyle d^4\theta \frac{F}{A_i}A_i^{}}+{\displaystyle d^2\theta \frac{1}{2}\tau _{ij}W_iW_j}\right)\right\},`$ (21)
where $`F(A_2,A_1,\mathrm{\Lambda }_{N_f},\mathrm{\Lambda }_L)`$ is the prepotential, which is the function of moduli parameters $`a_2`$, $`a_1`$, the dynamical scale $`\mathrm{\Lambda }_{N_f}`$, and the Landau pole $`\mathrm{\Lambda }_L`$. The effective coupling $`\tau _{ij}`$ is defined as

$`\tau _{ij}={\displaystyle \frac{^2F}{a_ia_j}}(i,j=1,2).`$ (22)
The part $`_{HM}`$ is described by a light hypermultiplet with appropriate quantum number $`(n_e,n_m)_n`$, where $`n_e`$ is electric charge, $`n_m`$ is magnetic charge, and $`n`$ is the $`U(1)`$ charge. This part should be added to the effective Lagrangian around a singular point on moduli space, since the hypermultiplet is expected to be light there and enjoys correct degrees of freedom in the effective theory. The explicit description is given by

$`_{HM}`$ $`=`$ $`{\displaystyle d^4\theta \left(M^{}e^{2n_mV_{2D}+2n_eV_2+2nV_1}M+\stackrel{~}{M}e^{2n_mV_{2D}2n_eV_22nV_1}\stackrel{~}{M}^{}\right)}`$ (23)
$`+`$ $`\sqrt{2}({\displaystyle }d^2\theta \stackrel{~}{M}(n_mA_{2D}+n_eA_2+nA_1)M+h.c.),`$ (24)
where $`M`$ and $`\stackrel{~}{M}`$ denote light quark or light dyon hypermultiplet, that is, the light BPS state, and $`V_{2D}`$ is the dual gauge field of $`U(1)_c`$.

In order to obtain an explicit description of the effective Lagrangian, let us consider the monodromy transformation of our theory. Suppose that moduli space is parameterized by the vectormultiplet scalars $`a_2`$, $`a_1`$ and their duals $`a_{2D}`$, $`a_{1D}`$ which are defined as $`a_{iD}=F/a_i`$ ($`i=1,2`$). These variables are transformed into their linear combinations by the monodromy transformation. In our case, the monodromy transformation is subgroup of $`Sp(4,\text{R})`$, which leaves the effective Lagrangian invariant, and the general formula is found to be

$`\left(\begin{array}{c}a_{2D}\\ a_2\\ a_{1D}\\ a_1\end{array}\right)\left(\begin{array}{c}\alpha a_{2D}+\beta a_2+pa_1\\ \gamma a_{2D}+\delta a_2+qa_1\\ a_{1D}+p(\gamma a_{2D}+\delta a_2)q(\alpha a_{2D}+\beta a_2)pqa_1\\ a_1\end{array}\right),`$ (33)
where $`\left(\begin{array}{cc}\alpha & \beta \\ \gamma & \delta \end{array}\right)SL(2,\text{Z})`$ and $`p,q\text{Q}`$. Note that this monodromy transformation for the combination $`(a_{2D},a_2,a_1)`$ is exactly the same as that for SQCD with massive quark hypermultiplets, if we regard $`a_1`$ as the same mass of the hypermultiplets such that $`m=\sqrt{2}a_1`$. This fact means that the $`U(1)`$ gauge interaction part plays the only role as the mass term for the $`SU(2)`$ gauge dynamics. This observation is consistent with our assumption. On the other hand, the $`SU(2)`$ dynamics plays an important role for the $`U(1)`$ gauge interaction part, as can be seen in the transformation law of $`a_{1D}`$. This monodromy transformation is also used to derive dual variables associated with the BPS states. As a result, the prepotential of our theory turns out to be essentially the same as the result in  with understanding the relation $`A_1=m/\sqrt{2}`$,

$`F(A_2,A_1,\mathrm{\Lambda }_{N_f},\mathrm{\Lambda }_L)=F_{SU(2)}^{(SW)}(A_2,m,\mathrm{\Lambda }_{N_f})|_{A_1=\frac{m}{\sqrt{2}}}+CA_1^2,`$ (34)
where the first term is the prepotential of $`𝒩=2`$ SQCD with hypermultiplets having the same mass $`m`$, and $`C`$ is free parameter. The freedom of the parameter $`C`$ is used to determine the scale of the Landau pole relative to the scale of the $`SU(2)`$ dynamics.

### B Effective Potential

The effective potential can be read off from the above Lagrangian with the FI term such that  We suppose that the potential is described by the adequate variables associated with the light BPS states. For instance, the variable $`a_2`$ is understood implicitly as $`a_{2D}`$, when we consider the effective potential for the monopole.

$`V`$ $`=`$ $`b_{11}|F_1|^2+b_{12}(F_1F_2^{}+F_1^{}F_2)+b_{22}|F_2|^2+{\displaystyle \frac{1}{2}}b_{11}D_1^2+b_{12}D_1D_2+{\displaystyle \frac{1}{2}}b_{22}D_2^2`$ (35)
$`+`$ $`(D_2+nD_1)(|M|^2|\stackrel{~}{M}|^2)+|F_M|^2+|F_{\stackrel{~}{M}}|^2`$ (36)
$`+`$ $`\sqrt{2}(F_2M\stackrel{~}{M}+a_2MF_{\stackrel{~}{M}}+a_2\stackrel{~}{M}F_M+h.c.)`$ (37)
$`+`$ $`\sqrt{2}(nF_1M\stackrel{~}{M}+na_1MF_{\stackrel{~}{M}}+na_1\stackrel{~}{M}F_M+h.c.)+\xi D_1,`$ (38)
where $`F_I(I=1,2,M,\stackrel{~}{M})`$ denotes the auxiliary field of the corresponding chiral multiplet, $`D_J(J=1,2)`$ denotes the auxiliary field of the corresponding vectormultiplet $`V_J`$, and the effective gauge coupling is defined as $`b_{ij}=(1/4\pi )\text{Im}\tau _{ij}`$. Eliminating these auxiliary fields by using their equations of motion,

$`D_1`$ $`=`$ $`{\displaystyle \frac{1}{detb}}\left\{(b_{12}nb_{22})(|M|^2|\stackrel{~}{M}|^2)\xi b_{22}\right\},`$ (39)
$`D_2`$ $`=`$ $`{\displaystyle \frac{1}{detb}}\left\{(b_{11}nb_{12})(|M|^2|\stackrel{~}{M}|^2)+\xi b_{12}\right\},`$ (40)
$`F_1`$ $`=`$ $`{\displaystyle \frac{\sqrt{2}}{detb}}(b_{12}nb_{22})(M\stackrel{~}{M})^{},`$ (41)
$`F_2`$ $`=`$ $`{\displaystyle \frac{\sqrt{2}}{detb}}(nb_{12}b_{11})(M\stackrel{~}{M})^{},`$ (42)
$`F_M`$ $`=`$ $`\sqrt{2}(a_2^{}+na_1^{})\stackrel{~}{M}^{},`$ (43)
$`F_{\stackrel{~}{M}}`$ $`=`$ $`\sqrt{2}(a_2^{}+na_1^{})M^{},`$ (44)
where $`detb=b_{22}b_{11}b_{12}^2`$, we obtain

$`V`$ $`=`$ $`{\displaystyle \frac{b_{22}}{2detb}}\xi ^2+S(a_2,a_1)\left\{(|M|^2|\stackrel{~}{M}|^2)^2+4|M\stackrel{~}{M}|^2\right\}`$ (45)
$`+`$ $`2T(a_2,a_1)(|M|^2+|\stackrel{~}{M}|^2)U(a_2,a_1)(|M|^2|\stackrel{~}{M}|^2),`$ (46)
where $`S`$, $`T`$ and $`U`$ are defined as

$`S(a_2,a_1)`$ $`=`$ $`{\displaystyle \frac{1}{2b_{22}}}+{\displaystyle \frac{(b_{12}nb_{22})^2}{2b_{22}detb}},`$ (47)
$`T(a_2,a_1)`$ $`=`$ $`|a_2+na_1|^2,`$ (48)
$`U(a_2,a_1)`$ $`=`$ $`{\displaystyle \frac{b_{12}nb_{22}}{detb}}\xi .`$ (49)
The stationary conditions with respect to the hypermultiplets,

$`{\displaystyle \frac{V}{M^{}}}`$ $`=`$ $`M\left\{2S(|M|^2|\stackrel{~}{M}|^2)+2TU\right\}+4S\stackrel{~}{M}^{}(M\stackrel{~}{M})=0,`$ (50)
$`{\displaystyle \frac{V}{\stackrel{~}{M}^{}}}`$ $`=`$ $`\stackrel{~}{M}\left\{2S(|M|^2|\stackrel{~}{M}|^2)+2T+U\right\}+4SM^{}(M\stackrel{~}{M})=0,`$ (51)
lead to three solutions as follows:

$`1.`$ $`M=\stackrel{~}{M}=0;V={\displaystyle \frac{b_{22}}{2detb}}\xi ^2,`$ (52)
$`2.`$ $`|M|^2={\displaystyle \frac{2TU}{2S}},\stackrel{~}{M}=0;V={\displaystyle \frac{b_{22}}{2detb}}\xi ^2S|M|^4.`$ (53)
$`3.`$ $`M=0,|\stackrel{~}{M}|^2={\displaystyle \frac{2T+U}{2S}};V={\displaystyle \frac{b_{22}}{2detb}}\xi ^2S|\stackrel{~}{M}|^4.`$ (54)
The solution Eq. (53) or Eq. (54), in which the light hypermultiplet acquires the vacuum expectation value, is energetically favored, because of $`detb>0`$ and $`S(a_2,a_1)>0`$. Since the hypermultiplet appears in the theory as the light BPS state around the singular point on moduli space, the potential minimum is expected to emerge there. On the other hand, the solution Eq. (52) describes the potential energy away from the singular points, which smoothly connects with the solution Eq. (53) or Eq. (54).

### C Periods and Effective Couplings

It was shown that the effective potential is described by the periods $`a_{2D}`$, $`a_2`$ and the effective gauge coupling $`b_{ij}`$. In this subsection, we derive the periods and the effective gauge couplings in order to give an explicit description of the effective potential. As already discussed, the periods are the same as that of SQCD, which were derived in both cases with the massless  and the massive  hypermultiplets. There are some different descriptions of the periods with such as the Weierstrass functions , the hypergeometric functions , the modular functions  and the elliptic integrals . In our analysis, we use the integral representation. On the other hand, the effective coupling $`\tau _{ij}`$ is described in terms of the Weierstrass functions.

We first review how to obtain the periods $`a_{2D}`$ and $`a_2`$. The elliptic curves of $`𝒩=2`$ SQCD with hypermultiplets having the same mass $`m`$ were found to be

$`y^2=x^2(xu)+P_{N_f}(x,u,m,\mathrm{\Lambda }_{N_f}),`$ (55)
where the polynomials $`P_{N_f}(N_f=1,2)`$ are given by

$`P_1`$ $`=`$ $`{\displaystyle \frac{\mathrm{\Lambda }_1^3}{4}}mx{\displaystyle \frac{\mathrm{\Lambda }_1^6}{64}},`$ (56)
$`P_2`$ $`=`$ $`{\displaystyle \frac{\mathrm{\Lambda }_2^4}{64}}(xu)+{\displaystyle \frac{\mathrm{\Lambda }_2^2}{4}}m^2x{\displaystyle \frac{\mathrm{\Lambda }_2^4}{32}}m^2.`$ (57)
In this case, the mass formula of the BPS state with the quantum number $`(n_e,n_m)_n`$ is given by $`M_{BPS}=\sqrt{2}|n_ma_{2D}+n_ea_2+nm/\sqrt{2}|`$. If $`\lambda `$ is a meromorphic differential on the curve Eq. (55) such that

$`{\displaystyle \frac{\lambda }{u}}={\displaystyle \frac{\sqrt{2}}{8\pi }}{\displaystyle \frac{dx}{y}},`$ (58)
the periods are given by the contour integrals

$`a_{2D}={\displaystyle _{\alpha _1}}\lambda ,a_2={\displaystyle _{\alpha _2}}\lambda ,`$ (59)
where the cycles $`\alpha _1`$ and $`\alpha _2`$ are defined so as to encircle $`e_2`$ and $`e_3`$, and $`e_1`$ and $`e_3`$, respectively (see. Fig. 1). Meromorphic differentials are given by

$`\lambda _{SW}^{(N_f=1)}`$ $`=`$ $`{\displaystyle \frac{\sqrt{2}}{4\pi }}{\displaystyle \frac{ydx}{x^2}}={\displaystyle \frac{\sqrt{2}}{4\pi }}\left[{\displaystyle \frac{dx}{2y}}\left(3x2u+{\displaystyle \frac{m\mathrm{\Lambda }_1^3}{4x}}\right)+dx{\displaystyle \frac{d}{dx}}\left({\displaystyle \frac{x}{y}}\right)\right],`$ (60)
$`\lambda _{SW}^{(N_f=2)}`$ $`=`$ $`{\displaystyle \frac{\sqrt{2}}{4\pi }}{\displaystyle \frac{ydx}{x^2\frac{\mathrm{\Lambda }^4}{64}}}={\displaystyle \frac{\sqrt{2}}{4\pi }}{\displaystyle \frac{dx}{y}}\left[xu+{\displaystyle \frac{m^2\mathrm{\Lambda }_2^2}{4\left(x+\frac{\mathrm{\Lambda }^2}{8}\right)}}\right].`$ (61)
Each differential have the single pole at $`x=0`$ for $`N_f=1`$ and $`x=\frac{\mathrm{\Lambda }_2}{8}`$ for $`N_f=2`$. For both cases, the residue is given by

$`\text{Res}\lambda _{SW}^{(N_f)}={\displaystyle \frac{1}{2\pi i}}(1){\displaystyle \frac{m}{\sqrt{2}}}.`$ (62)
We calculate the periods by using the Weierstrass normal form for later convenience. In this form, the algebraic curve is rewritten by new variables $`x=4X+\frac{u}{3}`$ and $`y=4Y`$, such that

$`Y^2=4X^3g_2^{(N_f)}Xg_3^{(N_f)}`$ $`=`$ $`4(Xe_1)(Xe_2)(Xe_3),`$ (63)
$`{\displaystyle \underset{i=1}{\overset{3}{}}}e_i`$ $`=`$ $`0,`$ (64)
where $`g_2^{(N_f)}`$ and $`g_3^{(N_f)}`$ are explicitly written by

$`g_2^{(1)}`$ $`=`$ $`{\displaystyle \frac{1}{4}}\left({\displaystyle \frac{u^2}{3}}{\displaystyle \frac{m\mathrm{\Lambda }_1^3}{3}}\right),`$ (65)
$`g_3^{(1)}`$ $`=`$ $`{\displaystyle \frac{1}{16}}\left({\displaystyle \frac{mu\mathrm{\Lambda }_1^3}{12}}+{\displaystyle \frac{\mathrm{\Lambda }_1^6}{64}}+{\displaystyle \frac{2u^3}{27}}\right),`$ (66)
$`g_2^{(2)}`$ $`=`$ $`{\displaystyle \frac{1}{16}}\left({\displaystyle \frac{4}{3}}u^2+{\displaystyle \frac{\mathrm{\Lambda }_2^4}{16}}m^2\mathrm{\Lambda }_2^2\right),`$ (67)
$`g_3^{(2)}`$ $`=`$ $`{\displaystyle \frac{1}{16}}\left({\displaystyle \frac{m^2\mathrm{\Lambda }_2^4}{32}}{\displaystyle \frac{u}{12}}m^2\mathrm{\Lambda }_2^2{\displaystyle \frac{u\mathrm{\Lambda }_2^4}{96}}+{\displaystyle \frac{2u^3}{27}}\right).`$ (68)
Converting the Seiberg-Witten differentials of Eqs.(60) and (61) into the Weierstrass normal form and substituting them into Eq.(59), we obtain the integral representations of the periods as follows ($`a_{2D}`$ and $`a_2`$ are denoted by $`a_{21}`$ and $`a_{22}`$, respectively):

$`a_{2i}^{(N_f=1)}`$ $`=`$ $`{\displaystyle \frac{\sqrt{2}}{4\pi }}\left(uI_1^{(i)}+12I_2^{(i)}+{\displaystyle \frac{m\mathrm{\Lambda }_1^3}{16}}I_3^{(i)}(c)\right),`$ (69)
$`a_{2i}^{(N_f=2)}`$ $`=`$ $`{\displaystyle \frac{\sqrt{2}}{4\pi }}\left({\displaystyle \frac{4}{3}}uI_1^{(i)}+8I_2^{(i)}+{\displaystyle \frac{m^2\mathrm{\Lambda }_2^2}{8}}I_3^{(i)}\left(c\right)\right),`$ (70)
where $`c`$ is the pole of the differentials, and $`c=\frac{u}{12}`$ for $`N_f=1`$ and $`c=\frac{u}{12}\frac{\mathrm{\Lambda }_2^2}{32}`$ for $`N_f=2`$. Integrals $`I_1^{(i)},I_2^{(i)}`$ and $`I_3^{(i)}`$ are defined as

$`I_1^{(i)}={\displaystyle \frac{1}{2}}{\displaystyle _{\alpha _i}}{\displaystyle \frac{dX}{Y}},I_2^{(i)}={\displaystyle \frac{1}{2}}{\displaystyle _{\alpha _i}}{\displaystyle \frac{XdX}{Y}},I_3^{(i)}(c)={\displaystyle \frac{1}{2}}{\displaystyle _{\alpha _i}}{\displaystyle \frac{dX}{Y(Xc)}}.`$ (71)
The roots $`e_i`$ of the polynomial defining the cubic are chosen so as to lead to the correct asymptotic behavior for large $`|u|`$,

$`a_{2D}^{(N_f)}(u)i{\displaystyle \frac{4N_f}{2\pi }}\sqrt{2u}\mathrm{log}{\displaystyle \frac{u}{\mathrm{\Lambda }_{N_f}^2}},a_2^{(N_f)}(u){\displaystyle \frac{\sqrt{2u}}{2}}.`$ (72)
A correct choice is the following:

$`N_f=1\text{case:}`$ (73)
$`e_1`$ $`=`$ $`{\displaystyle \frac{1}{48}}{\displaystyle \frac{24\mathrm{\Lambda }_1^3m+32u^2+2^{1/3}H(u,m,\mathrm{\Lambda }_1)^{2/3}}{H(u,m,\mathrm{\Lambda }_1)^{1/3}}},`$ (74)
$`e_2`$ $`=`$ $`{\displaystyle \frac{1}{96}}{\displaystyle \frac{8(13i)(3\mathrm{\Lambda }_1^2m4u^2)2^{1/3}i(i+\sqrt{3})H(u,m,\mathrm{\Lambda }_1)^{2/3}}{2^{2/3}H(u,m,\mathrm{\Lambda }_1)^{1/3}}},`$ (75)
$`e_3`$ $`=`$ $`{\displaystyle \frac{1}{96}}{\displaystyle \frac{8(1+3i)(3\mathrm{\Lambda }_1^2m4u^2)+2^{1/3}i(i+\sqrt{3})H(u,m,\mathrm{\Lambda }_1)^{2/3}}{2^{2/3}H(u,m,\mathrm{\Lambda }_1)^{1/3}}},`$ (76)
$`H(u,m,\mathrm{\Lambda }_1)`$ $`=`$ $`27\mathrm{\Lambda }_1^6+128u^3`$ (78)
$`+3\mathrm{\Lambda }_1^3(48mu+\sqrt{3}\sqrt{27\mathrm{\Lambda }_1^6256(m^2u)u^2}+32\mathrm{\Lambda }_1^3(8m^39mu)),`$
$`N_f=2\text{case:}`$ (79)
$`e_1`$ $`=`$ $`{\displaystyle \frac{u}{24}}{\displaystyle \frac{\mathrm{\Lambda }_2^2}{64}}{\displaystyle \frac{1}{8}}\sqrt{u+{\displaystyle \frac{\mathrm{\Lambda }_2^2}{8}}+\mathrm{\Lambda }_2m}\sqrt{u+{\displaystyle \frac{\mathrm{\Lambda }_2^2}{8}}\mathrm{\Lambda }_2m},`$ (80)
$`e_2`$ $`=`$ $`{\displaystyle \frac{u}{24}}{\displaystyle \frac{\mathrm{\Lambda }_2^2}{64}}+{\displaystyle \frac{1}{8}}\sqrt{u+{\displaystyle \frac{\mathrm{\Lambda }_2^2}{8}}+\mathrm{\Lambda }_2m}\sqrt{u+{\displaystyle \frac{\mathrm{\Lambda }_2^2}{8}}\mathrm{\Lambda }_2m},`$ (81)
$`e_3`$ $`=`$ $`{\displaystyle \frac{u}{12}}+{\displaystyle \frac{\mathrm{\Lambda }_2^2}{32}}.`$ (82)
Fixing the contours of the cycles relative to the positions of the poles, which is equivalent to fix the $`U(1)`$ charges (baryon numbers) for the BPS states, the final formulae are given by

$`a_{2i}^{(N_f=1)}`$ $`=`$ $`{\displaystyle \frac{\sqrt{2}}{4\pi }}\left(uI_1^{(i)}+12I_2^{(i)}+{\displaystyle \frac{m\mathrm{\Lambda }_1^3}{16}}I_3^{(i)}\left({\displaystyle \frac{u}{12}}\right)\right){\displaystyle \frac{m}{\sqrt{2}}}\delta _{i2},`$ (83)
$`a_{2i}^{(N_f=2)}`$ $`=`$ $`{\displaystyle \frac{\sqrt{2}}{4\pi }}\left({\displaystyle \frac{4}{3}}uI_1^{(i)}+8I_2^{(i)}+{\displaystyle \frac{m^2\mathrm{\Lambda }_2^2}{8}}I_3^{(i)}\left({\displaystyle \frac{u}{12}}{\displaystyle \frac{\mathrm{\Lambda }_2^2}{32}}\right)\right){\displaystyle \frac{m}{\sqrt{2}}}\delta _{i2},`$ (84)
with the integral $`I_i^{(1)}(i=1,2)`$ explicitly given by

$`I_1^{(1)}`$ $`=`$ $`{\displaystyle _{e_2}^{e_3}}{\displaystyle \frac{dX}{Y}}={\displaystyle \frac{iK(k^{})}{\sqrt{e_2e_1}}},`$ (85)
$`I_2^{(1)}`$ $`=`$ $`{\displaystyle _{e_2}^{e_3}}{\displaystyle \frac{XdX}{Y}}={\displaystyle \frac{ie_1}{\sqrt{e_2e_1}}}K(k^{})+i\sqrt{e_2e_1}E(k^{}),`$ (86)
$`I_3^{(1)}`$ $`=`$ $`{\displaystyle _{e_2}^{e_3}}{\displaystyle \frac{dX}{Y(Xc)}}={\displaystyle \frac{i}{(e_2e_1)^{3/2}}}\left\{{\displaystyle \frac{1}{k+\stackrel{~}{c}}}K(k^{})+{\displaystyle \frac{4k}{1+k}}{\displaystyle \frac{1}{\stackrel{~}{c}^2k^2}}\mathrm{\Pi }_1(\nu ,{\displaystyle \frac{1k}{1+k}})\right\},`$ (87)
where $`k^2=\frac{e_3e_1}{e_2e_1}`$, $`k^2=1k^2=\frac{e_2e_3}{e_2e_1}`$, $`\stackrel{~}{c}=\frac{ce_1}{e_2e_1}`$, and $`\nu =\left(\frac{k+\stackrel{~}{c}}{k\stackrel{~}{c}}\right)^2\left(\frac{1k}{1+k}\right)^2`$. The formulae for $`I_i^{(2)}`$ are obtained from $`I_i^{(1)}`$ by exchanging the roots, $`e_1`$ and $`e_2`$. In Eqs. (85)-(87), $`K`$, $`E`$, and $`\mathrm{\Pi }_1`$ are the complete elliptic integrals  given in Appendix A.

Next let us consider the effective coupling defined as Eq. (22). The effective couplings $`\tau _{22}`$ and $`\tau _{12}(=\tau _{21})`$ are obtained by

$`\tau _{22}`$ $`=`$ $`{\displaystyle \frac{a_{2D}}{a_2}}={\displaystyle \frac{\omega _1}{\omega _2}},`$ (88)
$`\tau _{12}`$ $`=`$ $`{\displaystyle \frac{a_{2D}}{a_1}}|_{a_2}={\displaystyle \frac{a_{2D}}{a_1}}|_u\tau _{22}{\displaystyle \frac{a_2}{a_1}}|_u={\displaystyle \frac{2z_0}{\omega _2}},`$ (89)
where $`\omega _i`$ is the period of the Abelian differential,

$`\omega _i={\displaystyle _{\alpha _i}}{\displaystyle \frac{dX}{Y}}=2I_1^{(i)}(i=1,2),`$ (90)
and $`z_0`$ is defined as

$`z_0={\displaystyle \frac{1}{\sqrt{e_2e_1}}}F(\varphi ,k);\mathrm{sin}^2\varphi ={\displaystyle \frac{e_2e_1}{ce_1}}.`$ (91)
Here $`F(\varphi ,k)`$ is the incomplete elliptic integral of the first kind given in Appendix B. The effective coupling $`\tau _{11}`$ is described in terms of the Weierstrass function. First consider the period $`a_{1D}`$ by using the Riemann bilinear relation ,

$`{\displaystyle _{\alpha _1}}\varphi {\displaystyle _{\alpha _2}}\omega {\displaystyle _{\alpha _1}}\omega {\displaystyle _{\alpha _2}}\varphi =2\pi i{\displaystyle \underset{n=1}{\overset{N_p}{}}}\text{Res}_{x_n^+}\varphi {\displaystyle _{x_n^{}}^{x_n^+}}\omega ,`$ (92)
where $`\varphi `$ and $`\omega `$ are meromorphic and holomorphic differentials, respectively, $`N_p`$ is the number of poles ($`N_p=1`$ in our case), and $`x_n^\pm `$ are poles of $`\varphi `$ on the positive and negative Riemann sheets. Substituting $`\varphi =\lambda _{SW}^{(N_f)}/a_1`$ and $`\omega =\lambda _{SW}^{(N_f)}/a_2`$ into Eq. (92), we obtain (see Fig. 2 for the definition of the contour)

$`a_{1D}^{(N_f)}={\displaystyle \underset{n=1}{\overset{N_p}{}}}{\displaystyle _{x_n^{}}^{x_n^+}}\lambda _{SW}+\stackrel{~}{C},`$ (93)
where $`\stackrel{~}{C}`$ is a constant independent of $`a_2`$. The effective coupling $`\tau _{11}`$ is obtained by differentiating Eq. (93) with respect to $`a_1`$ with $`a_2`$ fixed. This integral can be evaluated by the uniformization method discussed in Appendix B. After regularizing the integral by using the freedom of the constant $`\stackrel{~}{C}`$, we finally obtain (see also Appendix B for details)

$`\tau _{11}={\displaystyle \frac{1}{\pi i}}\left[\mathrm{log}\sigma (2z_0)+{\displaystyle \frac{4z_0^2}{\omega _2}}I_1^{(2)}\right]+C,`$ (94)
where $`\sigma `$ is the Weierstrass sigma function, and $`C`$ is the constant in Eq. (34).

Note that, since the gauge coupling $`b_{11}`$ is found to be a monotonically decreasing function of large $`|a_1|`$ with fixed $`u`$, and vice versa (see, for example, Fig. 3 in the case of fixed $`a_1`$), the scale of the Landau pole is defined as $`|a_1|=\mathrm{\Lambda }_L`$ at which $`b_{11}=0`$. The large $`\mathrm{\Lambda }_L`$ required by our assumption is realized by taking an appropriate value for $`C`$. In the following analysis, we fix $`C=4\pi i`$, which corresponds to $`\mathrm{\Lambda }_L10^{1718}`$ for fixed $`\mathrm{\Lambda }_{N_f}O(1)`$

In $`N_f=1`$ case, we plot the effective couplings $`b_{ij}`$ along real $`u`$-axis in Fig. 3. Here, the dynamical scale is normalized as $`\mathrm{\Lambda }_1=(256/27)^{1/6}`$, and the parameter $`a_1=\sqrt{2}`$ is fixed. As expected, in the figure of $`b_{22}`$, there are three singular points: the dyon point ($`u2.6`$), the monopole point ($`u2.4`$) and the quark singular point ($`u4.2`$). While the existence of the quark singular point is understood based on the perturbative discussion, the appearance of the dyon and the monopole singular points is the result from the $`SU(2)`$ dynamics. Note that, in addition to the quark singular point, there appear two singular points in the figures of $`b_{12}`$ and $`b_{11}`$. This result means that the $`SU(2)`$ dynamics plays an important role for the $`U(1)`$ gauge interaction part in the infrared region on the moduli space, as pointed out in the subsection A.

## IV Potential Analysis

Based on the results given by the previous sections, let us now investigate the vacuum structure of our theory. Since the effective potential is the function of two complex moduli parameters $`u`$ and $`a_1`$, it is a very complicated problem to figure out behaviors of the effective potential in the whole parameter space. However, note that, for our aim it is enough to evaluate the potential energy just around the singular points, since these points are energetically favored (see Eqs. (52)-(54)). The singular points on the moduli space parameterized by $`u`$ flow according to the variation of $`a_1`$. In the following discussion, we evaluate the effective potential along the flow of the singular points, and examine which point is energetically favored on the line of the flow.

### A Vacuum Structure in $`N_f=1`$ case

Here we analyze the vacuum structure of our theory in $`N_f=1`$ case. Let us first discuss the flow of the singular points. In the following analysis, the dynamical scale is fixed as $`\mathrm{\Lambda }_1=(256/27)^{1/6}`$. The singular points on the $`u`$-plane are given by the solutions of the cubic polynomial ,

$`\mathrm{\Delta }={\displaystyle \frac{\mathrm{\Lambda }_1^6}{16}}\left[u^3+m^2u^2+{\displaystyle \frac{9}{8}}\mathrm{\Lambda }_1^3mu\mathrm{\Lambda }_1^3m^3{\displaystyle \frac{27}{256}}\mathrm{\Lambda }_1^6\right]|_{a_1=\frac{m}{\sqrt{2}}}=0.`$ (95)
For simplicity, we consider the case $`\text{Im}a_1=0`$ in the following. The flow of the singular points is sketched in Fig. 4. For $`a_1=0`$, there are three singular points at $`u_1=1`$, $`u_2=\mathrm{exp}(i\pi /3)`$ and $`u_3=\mathrm{exp}(i\pi /3)`$, respectively. These singular points correspond to the appearance of the BPS states with quantum numbers $`(n_e,n_m)=(2,1)`$, $`(1,1)`$ and $`(0,1)`$, respectively. In this case, there is non-anomalous $`𝐙_3`$ symmetry on the moduli space. The $`(2,1)_1`$ dyon point is moving to the left on real $`u`$-axis, as $`a_1`$ is increasing. The $`(1,1)_1`$ dyon point and the $`(0,1)_0`$ monopole point are moving to the right and approaching real $`u`$-axis, and eventually collide on real $`u`$-axis for $`a_1=\frac{3}{4\sqrt{2}}\mathrm{\Lambda }_1`$. This collision point is called Argyres-Douglas (AD) point , at which the two collapsing states are simultaneously massless, and the theory is believed to transform into the superconformal theory. After the collision and for $`a_1>\frac{3}{4\sqrt{2}}\mathrm{\Lambda }_1`$, quantum numbers of two BPS states, $`(n_m,n_e)_n=(1,1)_1`$ and $`(0,1)_0`$, change into $`(1,0)_1`$ and $`(0,1)_0`$, respectively, due to the conjugation of monodromy . As $`a_1`$ is increasing further, both of the singular points, $`u_2`$ and $`u_3`$, are moving to the right on real $`u`$-axis ($`u_2`$ approaches the infinity faster than $`u_3`$). On the other hand, as $`a_1`$ is decreasing from $`a_1=0`$, the dyon point $`u_1`$ is moving to the right on real $`u`$ axis. The dyon point $`u_2`$ and the monopole point $`u_3`$ are approaching imaginary $`u`$-axis to the infinities, $`u_2+i\mathrm{}`$ and $`u_3i\mathrm{}`$, respectively.

Before analyzing the vacuum structure, let us see the dependence of the effective potential on the SUSY breaking parameter $`\xi `$. For $`a_1=0`$, the effective potential around the dyon singular point $`u_1`$ is depicted in Fig. 5. with various values of $`\xi `$. In the left figure, the top figure with the cusp and the bottom figure show the effective potential without and with the dyon condensation, respectively. Note that the cusp is smoothed out in the effective potential including the dyon condensation. This fact means that the dyon really enjoys the correct degrees of freedom in the effective theory around the singular point. We can see that values of the potential minimum and the width of the dyon condensation are controlled by the scale of $`\xi `$, as expected.

Now we investigate the vacuum structure by varying the values of $`a_1`$. In the following analysis, the SUSY breaking parameter is fixed as $`\xi =0.1`$. First, let us see the evolution of the potential energy along the flow of the $`(2,1)_1`$ dyon point ($`u_1`$). The effective potentials for $`a_1=1/8`$, $`0`$ and $`1/8`$ from left to right are depicted in Fig. 6. We can check that the potential minimum appears on the singular point for fixed $`a_1`$. The right figure shows the evolution of the potential energy along the flow of the singular point. We can find that, as $`a_1`$ is decreasing, the potential energy is monotonically decreasing. Therefore, the effective potential is not bounded from below along the flow of the $`(2,1)_1`$ dyon point.

Next we investigate the effective potential around the other two singular points. For $`a_1<\frac{3}{4\sqrt{2}}\mathrm{\Lambda }_1`$, the effective potential has the CP symmetry, and is invariant under the transformation $`uu^{}`$. Hence, the potential energies on these points are degenerate. As $`a_1`$ is increasing, the potential energy is monotonically decreasing toward the AD point ($`a_1=\frac{3}{4\sqrt{2}}\mathrm{\Lambda }_1`$), at which two singular points collide. For $`a_1>\frac{3}{4\sqrt{2}}\mathrm{\Lambda }_1`$, two singular points appear again, the $`(0,1)_0`$ monopole point and the $`(1,0)_1`$ quark singular point. The effective potential for various values of $`a_1>\frac{3}{4\sqrt{2}}\mathrm{\Lambda }_1`$ is depicted in Fig. 7. For $`a_1>\frac{3}{4\sqrt{2}}\mathrm{\Lambda }_1`$, all the singular points are on real $`u`$-axis. From the left figure, we see that there appears the potential minimum only on the quark singular point (the left minimum corresponds to the minimum around $`(2,1)_1`$ dyon point already depicted in Fig. 6). The $`(0,1)_0`$ monopole condensation is too small for the effective potential to have its minimum on the monopole point. Since, as $`a_1`$ is increasing further, the potential energy on the quark singular point is monotonically decreasing as depicted in the right figure, we find that the effective potential is not bounded from below along the flow of this singular point. §§§ To be correct, there is a possibility that the local minimum may exist near the AD point. However, our description of the effective theory is not applicable around the point, since the condensations of two BPS states are well overlapped. For detailed discussions in this situation, see the next subsection B.

In the case $`\text{Im}a_1=0`$, the evolutions of the potential energies along the flows of the singular points are simultaneously sketched in Fig. 8. The effective potential is found to be the runaway type, and is monotonically decreasing toward the boundary of the defined region of moduli space. We can analyze the effective potential for general complex values of $`a_1`$, and find that the same results come out. In conclusion, there is neither well-defined vacuum nor local minimum in the effective theory.

### B Vacuum Structure in $`N_f=2`$ case

Next, we analyze the vacuum structure for $`N_f=2`$ case. Again, let us first consider the flow of the singular points. In the following analysis, the dynamical scale is fixed as $`\mathrm{\Lambda }_2=2\sqrt{2}`$. In $`N_f=2`$ case, the discriminant of the algebraic curve can be easily solved such that

$`u_1=m\mathrm{\Lambda }_2{\displaystyle \frac{\mathrm{\Lambda }_2^2}{8}}|_{a_1=\frac{m}{\sqrt{2}}},u_2=m\mathrm{\Lambda }_2{\displaystyle \frac{\mathrm{\Lambda }_2^2}{8}}|_{a_1=\frac{m}{\sqrt{2}}},u_3=m^2+{\displaystyle \frac{\mathrm{\Lambda }_2^2}{8}}|_{a_1=\frac{m}{\sqrt{2}}}.`$ (96)
We investigate the case $`\text{Im}a_1=0`$, for simplicity. The flow of the singular points is sketched in Fig. 9. For $`a_1=0`$, the singular points appear at $`u_1=u_2=1`$ and $`u_3=1`$. Here, at $`u=1`$, two singular points degenerate. For non-zero $`a_1>0`$,  We consider only the case $`a_1>0`$, since the result for $`a_1<0`$ can be obtained by exchanging $`u_1u_2`$, as be seen from the first two equations in Eq. (96). this singular point splits into two singular points $`u_1`$ and $`u_2`$, which correspond to the BPS states with quantum numbers $`(1,1)_1`$ and $`(1,1)_1`$, respectively. As $`a_1`$ is increasing, these singular points, $`u_1`$ and $`u_2`$, are moving to the left and the right on real $`u`$-axis, respectively. Two singular points, $`u_2`$ and $`u_3`$, collide and degenerate at the AD point ($`u=\frac{3\mathrm{\Lambda }_2^2}{8}`$) for $`a_1=\frac{\mathrm{\Lambda }_2}{2\sqrt{2}}`$. As $`a_1`$ is increasing further, there appear two singular points $`u_2`$ and $`u_3`$ again, and quantum numbers of the corresponding BPS states, $`(1,1)_1`$ and $`(0,1)_0`$, change into $`(1,0)_1`$ and $`(1,1)_1`$, respectively. The singular point $`u_2`$ is moving to the right faster than $`u_3`$.

We investigate the vacuum structure by varying the values of $`a_1`$. For $`0<a_1<\frac{\mathrm{\Lambda }_2}{2\sqrt{2}}`$, the effective potential is plotted in Fig. 10. While there appear the potential minima at two singular points $`u_1`$ and $`u_2`$, the monopole condensation is too small for the potential to have a minimum at the singular point $`u_3`$. The top and bottom figures in the middle show the effective potential without and with the dyon condensations, respectively. The cusps are smoothed out in the bottom figure, as in the case $`N_f=1`$. The evolutions of the potential energies on the singular points $`u_2`$ and $`u_3`$ are depicted in Fig. 11. We find that both of them are decreasing toward the point $`a_1=0`$, and thus the effective potential is bounded from below, at least, along real $`u`$-axis.

Next, we examine whether the effective potential is bounded in all the directions for general complex $`a_1`$ values. As an example, let us consider the case $`\text{Re}a_1=0`$. For $`a_10`$, the two singular points $`u_1`$ and $`u_2`$ appear on the imaginary $`u`$-axis with $`\text{Re}u=1`$. The effective potential is depicted in Fig. 12 along this axis for $`a_1=i\frac{\sqrt{2}}{4}`$. There appear two potential minima at the singular points. The right figure shows the evolution of the potential energy along the flow of the singular point $`u_1`$,  Two potential minima for fixed $`a_1`$ are degenerate, since the effective potential has the CP symmetry under the exchange $`uu^{}`$ in the case $`\text{Re}a_1=0`$. and we find that the effective potential is also bounded in this direction. We can check that the effective potential is bounded from below for all the values of small $`|a_1|`$. Therefore, the effective potential seems to have the local minimum at the points $`u=1`$ and $`a_1=0`$.

However, note that our description is not applicable for small $`|a_1|`$, since the condensations of two dyon states are going to overlap with each other (see Fig. 10). Unfortunately, we have no knowledge about the correct description of the effective theory in this situation. Nevertheless, we conclude that there must appear the local minimum with broken SUSY in the limit $`a_10`$ from the result in the following. In this limit, the effective potential without the dyon condensations is depicted in Fig. 13. We can find that there appears the potential minimum at $`u=1`$, and the value of the effective potential on the cusp is non-zero, $`V0.0061>0`$. If we had the correct description of the effective theory for $`a_1`$=0, this cusp might be smoothed out. However, there is no reason that SUSY is restored at $`u=1`$, because the correct effective theory must have no singularity for the Kahler metric. Therefore, there is the promising possibility of the appearance of the local minimum with broken SUSY at $`u=1`$ and $`a_1=0`$.

Finally, let us get back to the case $`\text{Im}a_1=0`$. For $`a_1>\frac{\mathrm{\Lambda }_2}{2\sqrt{2}}`$, the effective potential has two minima only at two singular points $`u_1`$ and $`u_2`$. The monopole condensation is too small for the effective potential to have a minimum at $`u_3`$. The plot of the effective potential is similar to Fig. 7. While the evolution of the potential energy along the singular point $`u_1`$ is the same as for $`0<a_1<\frac{\mathrm{\Lambda }_2}{2\sqrt{2}}`$, the potential energy on the quark singular point $`u_2`$ is monotonically decreasing, as $`a_1`$ is increasing. Thus, there is a runaway direction along the flow of the quark singular point. We can find the same global structure along the flow of the quark singular point for general complex $`a_1`$ values.

The evolutions of the potential energies along the flows of the singular points are simultaneously sketched in Fig. 14. The global structure of the effective potential is the same as in the case $`N_f=1`$, namely, the runaway type. However, we find the promising possibility that there exists the local minimum with broken SUSY in the theory. Since there is no well-defined vacuum on the runaway direction, this minimum with broken SUSY is the unique and promising candidate for the vacuum in the theory. Unfortunately, we have no knowledge of the correct description about the effective theory around the degenerate dyon point.

## V Conclusion

We analyzed the vacuum structure of spontaneously broken $`𝒩=2`$ SUSY gauge theory with the Fayet-Iliopoulos term. Our theory is based on the gauge group $`SU(2)\times U(1)`$ with $`N_f=1,2`$ massless quark hypermultiplets having the same $`U(1)`$ charges. The $`U(1)`$ gauge interaction was necessary introduced to include the Fayet-Iliopoulos term in the theory. It was shown that there are degenerate vacua in the classical potential even in the absence of SUSY. This degeneracy is expected to be smoothed out, once quantum corrections are taken into account. Then, we investigated the effective potential, and analyzed the the vacuum structure of the theory.

The effective action was formulated up to the leading order for the SUSY breaking parameter $`\xi `$. In our framework, the $`U(1)`$ gauge interaction part was treated as the cut-off theory under the assumption that the $`U(1)`$ gauge interaction has no effect on the $`SU(2)`$ gauge dynamics. Thus, the moduli space in the theory was restricted within the region smaller than the cut-off scale, the Landau pole. Considering the monodromy transformation, we found that the prepotential consistent with the assumption was the same as the one in SQCD with massive quark hypermultiplets.

The effective potential was the function of the moduli parameters. Examining the minimum of the effective potential, we found that the singular points on the moduli space were energetically favored, because of the condensations of the light BPS states. The singular points on the $`u`$-plane flowed according to the values of the moduli parameter $`a_1`$. Thus, we analyzed the effective potential along the flows of the singular points, and examined which point was energetically favored on the line of the flow.

In $`N_f=1`$ case, the effective potential was found to be the runaway type and monotonically decreasing toward the ultraviolet region in the moduli space. We observed that there was neither well-defined vacuum nor the local minimum in this case. In $`N_f=2`$ case, there was also the runaway direction along the flow of the quark singular point, and the global structure was the same as in $`N_f=1`$ case. However, we found the promising possibility that the local minimum with broken SUSY appears at the degenerate dyon point. Therefore, this point is the promising candidate for the well-defined vacuum. Unfortunately, we have no knowledge about the correct description of the effective theory around the degenerate singular point, since the condensations of two BPS states well overlap there.

The difference of our result from that in SQED is worth noticing. In SQED, the potential minimum appears at the massless singular point, and SUSY is formally restored there, because of the singularity of the Kahler metric. On the other hand, in our case with $`N_f=2`$ hypermultiplets, we found that the value of the potential minimum was non-zero, and thus SUSY was really broken there (at least in analysis of the effective potential without the dyon condensations). This result means that the singularity of the Kahler metric is removed by the effect of the $`SU(2)`$ gauge dynamics in the infrared region on the moduli space.

Finally we comment on the possibility that the theory has the global minimum. Note that the behavior of the effective potential changes according to the number of flavors $`N_f`$, since both of the periods and the effective couplings depend on $`N_f`$. Indeed, we observed that the structures of the effective potentials were different in two cases $`N_f=1,2`$. If we consider the extended version of our theory with $`N_f=3,4`$ quark hypermultiplets, we may find the global minimum in the theory. Although this extension makes our analysis much more complicated and difficult, it will be interesting.

###### Acknowledgements.

One of the authors (M. A.) is grateful to Marcos Marino for his useful advice for technical details in our analysis. We would like to thank Noriaki Kitazawa and Satoru Saito for useful discussions and comments.

## A

In this appendix, we demonstrate the derivations of the integrals $`I_i^{(j)}`$ in Eqs. (85)-(87). The complete elliptic integrals are given as follows.

$`K(k)`$ $`=`$ $`{\displaystyle _0^1}{\displaystyle \frac{dx}{\left[(1x^2)(1k^2x^2)\right]^{1/2}}},`$ (A1)
$`E(k)`$ $`=`$ $`{\displaystyle _0^1}𝑑x\left({\displaystyle \frac{1k^2x^2}{1x^2}}\right)^{1/2},`$ (A2)
$`\mathrm{\Pi }_1(\nu ,k)`$ $`=`$ $`{\displaystyle _0^1}{\displaystyle \frac{dx}{[(1x^2)(1k^2x^2)]^{1/2}(1+\nu x^2)}}.`$ (A3)
The integrals $`I_i^{(j)}`$ are described in terms of the above complete elliptic integrals through some steps of changing variables in the integrations.

First, demonstrate the derivation of Eq. (85).

$`I_1^{(1)}`$ $`=`$ $`{\displaystyle _{e_2}^{e_3}}{\displaystyle \frac{dX}{Y}}`$ (A4)
$`=`$ $`{\displaystyle _{e_2}^{e_3}}{\displaystyle \frac{dX}{\sqrt{4(Xe_1)(Xe_2)(Xe_3)}}}`$ (A5)
$`=`$ $`{\displaystyle \frac{i}{2\sqrt{e_2e_1}}}{\displaystyle _0^{k^2}}{\displaystyle \frac{dt}{[t(t1)(tk^2)]^{1/2}}},`$ (A6)
where we changed the variable $`X`$ by $`t=\frac{Xe_2}{e_2e_1}`$. Further, changing the variable $`t`$ by $`t=1+k+\frac{1}{\zeta \frac{1}{2k}}`$ and rescaling $`\zeta `$ as $`x=2k\frac{1+k}{1k}\zeta `$, we obtain

$`I_1^{(1)}={\displaystyle \frac{i}{\sqrt{e_2e_1}}}{\displaystyle \frac{2}{1+k}}K\left({\displaystyle \frac{1k}{1+k}}\right).`$ (A7)
Using the relation

$`{\displaystyle \frac{2}{1+k}}K\left({\displaystyle \frac{1k}{1+k}}\right)=K(k^{}),`$ (A8)
we obtain Eq. (85). Repeating the same steps for the integral $`I_2^{(1)}`$, we obtain

$`I_2^{(1)}`$ $`=`$ $`{\displaystyle _{e_2}^{e_3}}{\displaystyle \frac{XdX}{Y}}`$ (A9)
$`=`$ $`{\displaystyle \frac{i}{\sqrt{e_2e_1}}}{\displaystyle \frac{2}{1+k}}[\{e_2(e_2e_1)(1+k)\}K\left({\displaystyle \frac{1k}{1+k}}\right)`$ (A11)
$`+2k(e_2e_1)\mathrm{\Pi }_1(\left({\displaystyle \frac{1k}{1+k}}\right)^2,{\displaystyle \frac{1k}{1+k}})].`$
Using Eq. (A8) and the following relations,

$`(1\overline{k}^2)\mathrm{\Pi }(\overline{k}^2,\overline{k})=E(\overline{k}),(1+k)E\left({\displaystyle \frac{1k}{1+k}}\right)=E(k^{})+kK(k^{}),`$ (A12)
where $`\overline{k}=\frac{1k}{1+k}`$, we obtain Eq. (86). Finally, for $`I_3^{(1)}`$, the same steps lead to

$`I_3^{(1)}(c)`$ $`=`$ $`{\displaystyle _{e_2}^{e_3}}{\displaystyle \frac{dX}{Y(Xc)}}`$ (A13)
$`=`$ $`{\displaystyle \frac{i}{(e_2e_1)^{\frac{3}{2}}}}{\displaystyle \frac{1}{\stackrel{~}{c}+k}}{\displaystyle \frac{1}{1+k}}`$ (A14)
$`\times `$ $`{\displaystyle _1^1}{\displaystyle \frac{dx}{\left[\left(1\left(\frac{1k}{1+k}\right)^2x^2\right)(1x^2)\right]^{\frac{1}{2}}}}\left[1{\displaystyle \frac{2k}{\stackrel{~}{c}+k}}{\displaystyle \frac{1}{\frac{1k}{1+k}x\frac{\stackrel{~}{c}k}{\stackrel{~}{c}+k}}}\right],`$ (A15)
where $`\stackrel{~}{c}=\frac{ce_1}{e_2e_1}`$. Using the relations Eq. (A8), we obtain Eq. (87).

## B

In this subsection, we show the derivations of the effective couplings in term of the Weierstrass functions. It is convenient to introduce the uniformization variable $`z`$ through the map with the Weierstrass $`\mathrm{}`$ function,

$`(\mathrm{}(z),\mathrm{}^{}(z))=(X,Y).`$ (B1)
Using this map, the half period $`\omega _i/2`$ is mapped into the root $`e_i=\mathrm{}(\omega _i/2)`$ ($`\omega _3=\omega _1+\omega _2`$). The inverse map is defined as

$`z=\mathrm{\Psi }^1(x_0)={\displaystyle _{x_0}^{\mathrm{}}}{\displaystyle \frac{dX}{Y}}={\displaystyle \frac{1}{\sqrt{e_2e_1}}}F(\varphi ,k),`$ (B2)
where we changed the integration variable $`X`$ by $`t^2=(e_2e_1)/(Xe_1)`$, and $`F(\varphi ,k)`$ is the incomplete elliptic integral given by

$`F(\varphi ,k)={\displaystyle _0^{\mathrm{sin}\varphi }}{\displaystyle \frac{dt}{[(1t^2)(1k^2t^2)]^{1/2}}};\mathrm{sin}^2\varphi ={\displaystyle \frac{e_2e_1}{x_0e_1}}.`$ (B3)
We derive the effective couplings, $`\tau _{12}`$ and $`\tau _{11}`$, by using the map of Eq. (B1). The effective coupling $`\tau _{12}`$ is described by

$`\tau _{12}={\displaystyle \frac{a_{2D}}{a_1}}|_{a_2}={\displaystyle \frac{a_{2D}}{a_1}}|_u\tau _{22}{\displaystyle \frac{a_2}{a_1}}|_u.`$ (B4)
The partial derivative of the periods $`a_{2D}`$ and $`a_2`$ with respect to $`a_1`$ can be calculated by using Eqs. (59)-(61) as

$`{\displaystyle \frac{a_{2i}}{a_1}}|_u={\displaystyle _{\alpha _i}}{\displaystyle \frac{\lambda _{SW}}{a_1}}|_u=Q^{(N_f)}(a_1,\mathrm{\Lambda }_{N_f}){\displaystyle _{e_j}^{e_3}}{\displaystyle \frac{dX}{2Y(Xc)}}(ij),`$ (B5)
where the coefficient $`Q^{(N_f)}`$ is given by

$`Q^{(N_f)}(a_1,\mathrm{\Lambda }_{N_f})={\displaystyle \frac{N_f(\sqrt{2}a_1)^{N_f1}\mathrm{\Lambda }_{N_f}^{4N_f}}{16\pi }}.`$ (B6)
Using the map of Eq. (B1), the integral can be described as

$`{\displaystyle \frac{a_{2i}}{a_1}}|_u`$ $`=`$ $`Q^{(N_f)}{\displaystyle _{\omega _j}^{\omega _3}}{\displaystyle \frac{dz}{2(\mathrm{}(z)\mathrm{}(z_0))}}`$ (B7)
$`=`$ $`{\displaystyle \frac{Q^{(N_f)}}{2}}{\displaystyle \frac{1}{\mathrm{}^{}(z_0)}}\left(\mathrm{log}{\displaystyle \frac{\sigma (zz_0)}{\sigma (z+z_0)}}+2z\zeta (z_0)\right),`$ (B8)
where $`\mathrm{}(z_0)=c`$, $`\zeta (z)`$ is the Weierstrass zeta function, and we used the definition of the Weierstrass sigma function, $`\zeta (z)=\frac{d}{dz}\mathrm{log}\sigma (z)`$, and the relation

$`{\displaystyle \frac{\mathrm{}^{}(z_0)}{\mathrm{}(z)\mathrm{}(z_0)}}=\zeta (zz_0)\zeta (z+z_0)+2\zeta (z_0).`$ (B9)
Taking into account that $`Y`$ corresponds to $`\mathrm{}^{}(z)`$ under the map of Eq. (B1), the pole $`\mathrm{}^{}(z_0)`$ can be easily obtained as

$`\mathrm{}^{}(z_0)^2=\left({\displaystyle \frac{N_f2^{(N_f1)/2}\mathrm{\Lambda }_{N_f}^{4N_f}}{32}}\right)^2.`$ (B10)
Using the pseudo periodicity of the Weierstrass sigma function,

$`\sigma (z_0+\omega _i)=\sigma (z_0)\mathrm{exp}\left(2\zeta \left({\displaystyle \frac{\omega _i}{2}}\right)\left(z_0+{\displaystyle \frac{1}{2}}\omega _i\right)\right),`$ (B11)
we obtain

$`{\displaystyle \frac{a_{2i}}{a_1}}|_u={\displaystyle \frac{1}{\pi i}}\left[\omega _i\zeta (z_0)2z_0\zeta \left({\displaystyle \frac{\omega _i}{2}}\right)\right].`$ (B12)
The zeta function at half period can be described by the integral representations such as

$`\zeta \left({\displaystyle \frac{\omega _i}{2}}\right)=I_2^{(i)}.`$ (B13)
Substituting Eq. (B12) into Eq. (B4) and using the Legendre relation

$`\omega _1\zeta \left({\displaystyle \frac{\omega _2}{2}}\right)\omega _2\zeta \left({\displaystyle \frac{\omega _1}{2}}\right)=i\pi ,`$ (B14)
we finally obtain

$`\tau _{12}={\displaystyle \frac{2z_0}{\omega _2}}.`$ (B15)
Next we derive the effective coupling $`\tau _{11}`$, which is given by differentiating $`a_{1D}`$ of Eq. (93) with respect to $`a_1`$ with $`a_2`$ fixed such as

$`\tau _{11}={\displaystyle _{x_n^{}}^{x_n^+}}\left[{\displaystyle \frac{\lambda _{SW}}{u}}|_{a_1}{\displaystyle \frac{u}{a_1}}|_{a_2}+{\displaystyle \frac{\lambda _{SW}}{a_1}}|_u\right]+{\displaystyle \frac{\stackrel{~}{C}}{a_1}}.`$ (B16)
The integral can be evaluated by using the map (B1). Although the integral contains divergence, it can be regularized by using the freedom of the integration constant $`\stackrel{~}{C}`$. Let us demonstrate this regularization by introducing the regularization parameter $`ϵ`$ as follows.

$`\tau _{11}`$ $`=`$ $`{\displaystyle _{x_0^{}+ϵ}^{x_0^++ϵ}}\left[{\displaystyle \frac{\lambda _{SW}}{u}}|_{a_1}\left({\displaystyle \frac{u}{a_2}}|_{a_1}{\displaystyle \frac{a_2}{a_1}}|_{a_2}\right)+{\displaystyle \frac{\lambda _{SW}}{a_1}}|_u\right]+{\displaystyle \frac{\stackrel{~}{C}}{a_1}}`$ (B17)
$`=`$ $`{\displaystyle _{z_0+ϵ}^{z_0+ϵ}}𝑑z\left[{\displaystyle \frac{1}{\pi i\omega _2}}\left(\omega _2\zeta (z_0)2z_0\zeta \left({\displaystyle \frac{\omega _2}{2}}\right)\right)+{\displaystyle \frac{Q^{(N_f)}}{4(\mathrm{}(z)\mathrm{}(z_0))}}\right]+{\displaystyle \frac{\stackrel{~}{C}}{a_1}}`$ (B18)
$`=`$ $`{\displaystyle \frac{1}{\pi i}}\left(\mathrm{log}\sigma (2z_0){\displaystyle \frac{4z_0^2}{\omega _2}}\zeta \left({\displaystyle \frac{\omega _2}{2}}\right)\right)+{\displaystyle \frac{1}{\pi }}\mathrm{log}\sigma (ϵ)+{\displaystyle \frac{1}{2}}+{\displaystyle \frac{\stackrel{~}{C}}{a_1}}.`$ (B19)
The divergence part, $`\mathrm{log}\sigma (ϵ)`$, can be subtracted by taking the integration constant such that $`\stackrel{~}{C}=Ca_1\frac{a_1}{2}\frac{a_1}{\pi }\mathrm{log}\sigma (ϵ)`$, and we finally obtain Eq. (94) with the relation of Eq. (B13).


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# Excited States of Linear Polyenes

## I Introduction

The inter-play of electron-electron interactions and electron-lattice coupling in linear polyenes results in a wealth of low-lying excitations. Electron-electron interactions induce spin density wave correlations in the ground state. The lowest lying excitations are triplets, which combine to form dipole-forbidden singlet ($`{}_{}{}^{1}A_{g}^{+}`$) excitations. Optical excitations are gapped, lie above the $`2^1A_g^+`$ state, and are essentially ionic in character, that is, there is charge transfer from one site to another. The lowest optically allowed ($`1^1B_u^{}`$) state lies below the charge gap , and is thus excitonic in character. For convenience, we show the group theoretic labelling of the states discussed in this paper in Table I.

Electron-phonon interactions result in a dimerised semiconducting ground state. Within the adiabatic approximation, the non-linear excitations include charged-spinless and neutral-spin 1/2 solitons. Both electronic interactions and electron-lattice coupling lead to a gap in the optical spectrum. In contrast to the interacting limit, however, the $`2^1A_g^+`$ state always lies above the $`1^1B_u^{}`$ state in the non-interacting electron-phonon model.

The realisation that electronic interactions play a significant role in polyenes came via the experimental observation, by Hudson and Kohler in 1972, that the $`2^1A_g^+`$ state lies below the $`1^1B_u^{}`$ state. At the same time, by perfoming a double configuration interaction calculation on the Pariser-Parr-Pople model, Schulten and Karplus demonstrated that the $`2^1A_g^+`$ wavefunction has a strong triplet-triplet contribution, and has a lower energy than the $`1^1B_u^{}`$ state. The triplet-triplet and correlated nature of the $`2^1A_g^+`$ state has been further investigated by Tavan and Schulten and other workers. In 1986, Hayden and Mele performed a real space renormalisation group calculation on the Hubbard-Peierls model of up to sixteen sites and found that the $`2^1A_g^+`$ state was composed of 4-solitons. This 4-soliton nature has also been investigated by Su , and Wen and Su. Ovchinnikov et al. also high-lighted the role of electronic interactions, by suggesting that they are largely responsible for the optical gap . In contrast to the strong deviations from the ground state geometry predicted for the triplet and $`2^1A_g^+`$ state, Grabowski et al. predicted that the $`1^1B_u^{}`$ state is an exciton-polaron.

The existence of the $`2^1A_g^+`$ state below the $`1^1B_u^{}`$ state in polyacetylene thin films has been suggested by a number of experiments. Third harmonic generation (THG) and two photon absorption by Halvorson and co-workers indicate that a $`{}_{}{}^{1}A_{g}^{+}`$ state lies below 1.1 eV; while the linear absorption, locating the $`1^1B_u^{}`$ state, typically rises at 1.8 eV and peaks at 2.0 eV . However, Fann and co-workers performed THG, finding peaks at 0.6 eV and 0.89 eV, which they interpret as $`{}_{}{}^{1}A_{g}^{+}`$ and $`{}_{}{}^{1}B_{u}^{}`$ states virtually coincident at 1.8 eV. The position of the $`2^1A_g^+`$ state is therefore not definitively established. We return to this point in section V when we discuss our own theoretical predictions. For a detailed review of the experimental and theoretical studies of conjugated polymers up to 1992, see .

Electron-electron interactions in $`\pi `$-conjugated systems, such as trans-polyacetylene, are conveniently modelled by the one-band Pariser-Parr-Pople model, which includes long range Coulomb interactions. This semi-empirical model has been extensively used to study the excited states of small conjugated molecules with a remarkable degree of success . The Peierls model describes the electron-lattice coupling in the adiabatic limit. Thus, the Pariser-Parr-Pople-Peierls model is a realistic and accurate model of $`\pi `$-conjugated systems, which captures their essential physics. In an earlier paper we performed accurate calculations on this model using the infinite lattice algorithm of the density matrix renormalisation group (DMRG) method , . The Hellmann-Feynman theorem was used to calculate the low-lying excited states and the lattice geometry associated with them. We showed that the $`1^3B_u^+`$ and $`2^1A_g^+`$ states are modelled by 2 and 4 soliton fits, respectively, and that the $`1^1B_u^{}`$ state is an exciton-polaron. In this paper we develop that work. In particular, our objectives are:

1. To further demonstrate that the DMRG calculations are reliable by, (i) making comparisons to the exact non-interacting limit, and (ii) comparing the infinite lattice method to the finite lattice method.
2. Use a realistic model of polyenes to understand the roles of electron-electron interactions and electron-lattice coupling in determining the dimerisation of the ground state and the transition energies of the excited states. In agreement with the earlier work of Horsch, and Konig and Stollhoff , we find that the electronic interactions play the key role in driving the ground state dimerisation. Electronic interactions are also dominant in determining the solitonic structures and transition energies of the excited states.
3. To make more detailed comparisons to other experimental probes, in particular photo-induced absorption. The agreement with a wide range of experiments confirms the validity of the model, our calculational method, and our predictions on the soliton structures and their interactions.
4. To further investigate both the geometry and electronic properties of solitons.

This paper also serves as a correction to . In that paper we used the dimerised ground state geometry in the Coulomb interactions to calculate the energy of all the states. Thus, the Coulomb interactions (unlike the one-electron transfer integrals) were not updated in the Hellmann-Feynman minimisation procedure for the relaxed states. We find that using the correct geometry in the Coulomb interactions affects the excitation energies by ca. $`0.1`$ eV. The geometry of the triplet excited state is modified, so that now there is no soliton-antisoliton confinement in the triplet state. However, attractive soliton interactions remain in the $`2^1A_g^+`$ state.

The plan of this paper is as follows. In the next section we introduce the Pariser-Parr-Pople-Peierls model. To establish the consequences of the inter-play of electron-electron interactions and electron-lattice coupling, we consider these two limits separately in sections III and IV. The non-interacting limit also allows us to compare the infinite and finite DMRG algorithms to an exact calculation. In section V we solve the full model, and discuss the vertical and relaxed energies of the key excited states. As well as linear absorption and non-linear optical spectroscopies, photo-induced absorption is a useful tool in determining the positions of excited states. We discuss the experimental situation and our theoretical interpretation in section VI. In section VII we consider the solitonic structures. By making comparisons between the geometrical soliton structures and the spin-spin correlation functions, we show how they are closely related. We conclude and discuss in section VIII.

As well as the work already mentioned, earlier work on the solitonic structure of the low-lying excitations include, a mean-field study of the Heisenberg-Peierls model  and an exact diagonalisation of a 12 site extended Hubbard-Peierls model . The DMRG method has recently been used by Yaron et al.  and Fano et al.  to solve the Pariser-Parr-Pople model for linear and cyclic polyenes, respectively.

## II The Pariser-Parr-Pople-Peierls Model

The Pariser-Parr-Pople-Peierls model is a realistic and accurate model of $`\pi `$-conjugated systems, which includes the key features of long range electron-electron interactions and electron-lattice coupling. The Hamiltonian for an $`N`$ site chain with open boundary conditions is defined as

$``$ $`=2{\displaystyle \underset{\mathrm{}=1}{\overset{N1}{}}}t_{\mathrm{}}\widehat{T}_{\mathrm{}}+{\displaystyle \frac{1}{4\pi t_0\lambda }}{\displaystyle \underset{\mathrm{}=1}{\overset{N1}{}}}\mathrm{\Delta }_{\mathrm{}}^2+\mathrm{\Gamma }{\displaystyle \underset{\mathrm{}=1}{\overset{N1}{}}}\mathrm{\Delta }_{\mathrm{}}`$ (2)
$`+U{\displaystyle \underset{i=1}{\overset{N}{}}}\left(n_i{\displaystyle \frac{1}{2}}\right)\left(n_i{\displaystyle \frac{1}{2}}\right)+{\displaystyle \underset{<ij>}{}}V_{ij}(n_i1)(n_j1),`$
where, $`<ij>`$ indicates all pairs of sites, $`t_{\mathrm{}}=\left(t_0+\frac{\mathrm{\Delta }_{\mathrm{}}}{2}\right)`$ and

$`\widehat{T}_{\mathrm{}}={\displaystyle \frac{1}{2}}{\displaystyle \underset{\sigma }{}}(c_{\mathrm{}+1\sigma }^{}c_\mathrm{}\sigma +h.c.)`$ (3)
is the bond order operator of the $`\mathrm{}`$th bond. We use the Ohno function for the Coulomb interaction:

$`V_{ij}=U/\sqrt{1+\beta r_{ij}^2},`$ (4)
where $`\beta =(U/14.397)^2`$ and bond lengths are in Å. The dimensionless electron-phonon coupling constant, $`\lambda `$, is defined by

$`\lambda ={\displaystyle \frac{2\alpha ^2}{\pi Kt_0}},`$ (5)
where $`K`$ is the elastic spring constant (estimated to be 46 eV $`\AA ^2`$ from Raman analysis of C-C stretching modes in trans-(CH)2) , and $`\alpha `$ relates the actual distortion of the $`\mathrm{}`$th. bond from equilibrium, $`\delta r_{\mathrm{}}`$, to $`\mathrm{\Delta }_{\mathrm{}}`$:

$`\delta r_{\mathrm{}}=\mathrm{\Delta }_{\mathrm{}}/2\alpha .`$ (6)
We take the undistorted chain to lie along the $`x`$axis, with the bonds oriented at $`30^o`$ to this axis. Then, for fixed bond angles, the distorted chain coordinates are defined as:

$`x_{ij}=x_{ij}^0{\displaystyle \frac{\sqrt{3}}{4\alpha }}{\displaystyle \underset{\mathrm{}=i}{\overset{j1}{}}}\mathrm{\Delta }_{\mathrm{}},`$ (7)
$`y_{ij}=y_{ij}^0{\displaystyle \frac{1}{4\alpha }}{\displaystyle \underset{\mathrm{}=i}{\overset{j1}{}}}\mathrm{\Delta }_{\mathrm{}}(1)^{\mathrm{}+1},`$ (8)
where

$`x_{ij}^0={\displaystyle \frac{\sqrt{3}}{2}}a_0|ji|`$ (9)
and

$`y_{ij}^0`$ $`=0,\mathrm{if}|ji|\mathrm{even}`$ (11)
$`={\displaystyle \frac{a_0}{2}}(1)^{(i+1)},\mathrm{otherwise}.`$
$`a_0`$ ($`=1.40\AA `$) is the undistorted C-C bond length.

The force per bond, $`f_{\mathrm{}}`$ is

$`f_{\mathrm{}}={\displaystyle \frac{}{\delta r_{\mathrm{}}}}.`$ (12)
Using the Hellmann-Feynman theorem this can be re-written as,

$`f_{\mathrm{}}`$ $`=2\alpha \left({\displaystyle \frac{\mathrm{\Delta }_{\mathrm{}}}{2\pi t_0\lambda }}+\mathrm{\Gamma }T_{\mathrm{}}\right)`$ (14)
$`{\displaystyle \underset{<ij>}{\overset{}{}}}{\displaystyle \frac{U\beta }{2\alpha (1+\beta r_{ij}^2)^{3/2}}}\left({\displaystyle \frac{\sqrt{3}}{2}}x_{ij}+{\displaystyle \frac{(1)^{(\mathrm{}+1)}}{2}}y_{ij}(n_i1)(n_j1)\right).`$
The prime over the sum indicates that the sum runs over all pairs of sites which span the $`\mathrm{}`$th. bond. The contribution to the bond force from the Coulomb interaction is small compared to the kinetic energy term: the value of the Coulomb force from the nearest neighbor density-density correlator is approximately one tenth of the kinetic term. Moreover, the density-density correlator alternates in sign and drops to less than one tenth of the nearest neighbor density-density correlator, so the sum over all bonds is also small. Table II shows the correlator for up to five nearest neighbors. We therefore only include the nearest neighbor density-density correlator in the evaluation of the distorted geometry. (However, the full distorted geometry is used in the evaluation of the Coulomb interaction, Eqn. (3).)

Using this approximation, and setting $`f_{\mathrm{}}=0`$, the self-consistent equation for the equilibrium $`\mathrm{\Delta }_{\mathrm{}}`$ is:

$`\mathrm{\Delta }_{\mathrm{}}=\left({\displaystyle \frac{2\pi \alpha t_0\lambda }{\alpha C_{\mathrm{}}t_0\lambda }}\right)\left(T_{\mathrm{}}\mathrm{\Gamma }C_{\mathrm{}}a_0\right),`$ (15)
where,

$`C_{\mathrm{}}={\displaystyle \frac{U\beta }{2\alpha (1+\beta (a_0+\delta r_{\mathrm{}})^2)^{3/2}}}(n_{\mathrm{}}1)(n_{\mathrm{}+1}1).`$ (16)
We observe that, since the nearest neighbor density-density correlator is negative, the Coulomb interactions tend to increase the bond dimerisation.

The calculations were performed for fixed chain lengths, which is enforced by setting,

$`\mathrm{\Gamma }={\displaystyle \frac{1}{N1}}{\displaystyle \underset{\mathrm{}=1}{\overset{N1}{}}}\left(T_{\mathrm{}}C_{\mathrm{}}a_0\right).`$ (17)
To complete our discussion of the model we turn to its parametrisation. There are three parameters in the model: $`t_0`$, $`U`$ and $`\lambda `$. An optimal parametrisation for $`t_0`$ and $`U`$ was found in  by fitting the Pariser-Parr-Pople model to the excited states of benzene. Assuming that this parametrisation is transferable between all $`\pi `$-conjugated systems, we use them here, and set $`t_0=2.539`$ eV and $`U=10.06`$ eV. The remaining parameter, $`\lambda `$, is found by fitting the vertical energies of the $`1^1B_u^{}`$ and $`2^1A_g^+`$ states, calculated from the Parsier-Parr-Pople-Peierls model, to the 6-site linear polyene . This gives $`\lambda =0.115`$. Finally, using $`K=46`$ eV $`\AA ^2`$ implies $`\alpha =4.593`$ eV $`\AA ^1`$.

## III Solution of the Peierls Model

As originally recognised by Pople and Walmsley, the low lying excitations of the dimerised even $`N`$ site chain correspond to the creation of two mid-gap states. These excitations are associated with localised geometrical structures which lead to a reversal of the lattice dimerisation, and were subsequently termed solitons. The defect states repel from each and are repelled from the ends of the chain. Thus, they reside at approximately $`N/4`$ and $`3N/4`$ along the chain (as may be seen in Fig. 5(b)). Fig. 1 shows a schematic energy diagram of the molecular orbitals and defect states, while Fig. 2 shows the energies of the $`1^1B_u^{}`$ and $`2^1A_g^+`$ states as a function of inverse chain length. It is clear that the first excited even parity state lies above the odd parity state. However, in the long chain, continuum limit, these states are degenerate, with energy $`4\mathrm{\Delta }_0/\pi =0.12`$ eV, using $`\lambda =0.115`$, $`t_0=2.539`$ eV and

$`\mathrm{\Delta }_0=8t_0\mathrm{exp}\left[\left(1+{\displaystyle \frac{1}{2\lambda }}\right)\right].`$ (18)
This gap is only a fraction of the experimentally measured gap of approximately 2.0 eV. While a larger optical gap can be obtained by increasing $`\lambda `$ and $`t_0`$, the energetic ordering of the low lying states would still be incorrect. As we see in the next section, it is electronic interactions which primarily open the optical gap, and reverse the energetic ordering of the states. Furthermore, electronic interactions significantly modify the soliton structures, as we show in section VII.

The non-interacting limit enables us to make a comparison between the DMRG methods and the exact calculation. In Fig. 3 the energy difference between the exact results and DMRG calculations is shown for the $`1^1B_u^{}`$ and $`2^1A_g^+`$ states. We see that for both states the accuracies of the infinite and finite lattice algorithm calculations are close, so that both methods can be used in the actual calculations. The accuracy is better for the $`1^1B_u^{}`$ state, but even for the $`2^1A_g^+`$ the error is about 0.002 eV for the 50 site chain in the infinite lattice algorithm calculation. Other DMRG convergence tests, confirming the validity of the method, were presented in .

## IV Solution of the Pariser-Parr-Pople model

The uniform chain in the limit of only on-site Coulomb interactions is described by the Hubbard model. At half-filling, the spin excitations are gapless in the infinite chain limit, whereas the charge excitations are gapped. Even though the Pariser-Parr-Pople model contains long range interactions, the spin excitations still appear to be gapless in the uniform chain, as shown in Fig. 2. The $`2^1A_g^+`$ state is also gapless, confirming the interpretation of it as a pair of bound magnons. The optical gap (E($`1^1B_u^{}`$)) extrapolates to approximately $`1.6`$ eV, and is excitonic, lying approximately $`1.0`$ eV below the charge gap for long chains. As discussed in section I, the energies of the $`2^1A_g^+`$ and $`1^1B_u^{}`$ states in polyacetylene thin films are believed to be at approximately $`1.01.8`$, and $`2.0`$ eV, respectively. Approximately $`0.3`$ eV should be deducted from the calculated $`1^1B_u^{}`$ energy to account for solvation effects , indicating that the undimerised Pariser-Parr-Pople model underestimates the optical gap by approximately $`0.7`$ eV and the $`2^1A_g^+`$ energy by up to $`1.8`$ eV.

## V Solution of the Pariser-Parr-Pople-Peierls model

Sections III and IV indicate that neither electron-lattice coupling nor electron-electron interactions alone are sufficient to explain the low energy excitations of polyene oligomers. A pure electron-phonon model predicts degenerate $`1^1B_u^{}`$ and $`1^3B_u^+`$ states with the $`2^1A_g^+`$ state lying above them, while a pure electron interaction model underestimates the optical gap, has gapless spin excitations and does not lead to a dimerised chain. We now turn to the DMRG solution of the Pariser-Parr-Pople-Peierls model. We note that an infinitesimally small electron-phonon coupling will open a gap in the spin excitation spectrum for all electronic interaction strengths.

We first calculate the ground state energy and lattice geometry. The normalised staggered bond dimerisation is defined as,

$`\delta _{\mathrm{}}(1)^{\mathrm{}}{\displaystyle \frac{(t_{\mathrm{}}\overline{t})}{\overline{t}}},`$ (19)
where $`\overline{t}`$ is the average value of $`t_{\mathrm{}}`$ in the middle of the chain. $`\delta =0.102`$ in the center of the chain. Using $`\alpha =4.593`$ eV $`\AA ^1`$, this implies that the bond length alternation of the ground state in the middle of the chain is $`0.056`$ Å, in close agreement with the experimental result of $`0.052`$ Å.

Using the ground state geometry, the vertical energies (that is, the energies of these states with the ground state geometry) ($`E^\text{v}`$) of the $`1^3B_u^+`$, $`1^1B_u^{}`$ and $`2^1A_g^+`$ states are calculated. These, as well as the relaxed energies ($`E^{\text{0-0}}`$), are shown in Fig. 4(a) as a function of inverse chain length. The vertical energy of the $`2^1A_g^+`$ state lies approximately $`0.3`$ eV above that of the $`1^1B_u^{}`$ state in the long chain limit. The relaxation energy of the $`1^1B_u^{}`$ state is modest, being approximately 0.2 eV for $`102`$ sites. By contrast, the relaxation energies of the $`1^3B_u^+`$ and $`2^1A_g^+`$ states are substantial, being approximately $`0.8`$ eV and $`1.5`$ eV, respectively, and converge rapidly with increasing chain length. The energy of the relaxed $`2^1A_g^+`$ state lies 1 eV below that of the $`1^1B_u^{}`$ state. We see in section VII that this strong relaxation is associated with a large distortion of the ground state structure.

In Fig. 4(b) we plot the charge gap,

$`E(N+1)+E(N1)2E(N),`$ (20)
and the energy of the $`1^1B_u^{}`$ state. In the long chain limit the charge gap represents the energy of an uncorrelated electron-hole pair, and therefore represents the band edge. The relaxation energy of the charge gap is roughly double that of the $`1^1B_u^{}`$ state. This is to be expected, as the two charges form independent polarons, whereas the excitonic $`1^1B_u^{}`$ state forms a single polaron, as discussed in section VII. We see that the single chain binding energy is $`2.4`$ eV. However, the unbound pair is strongly solvated (ca. $`1.5`$ eV), while the exciton is more weakly solvated (ca. $`0.3`$ eV) . This implies that the bulk binding energy of the $`1^1B_u^{}`$ state is ca. $`1`$ eV.

The experimental values of $`E^{\text{0-0}}(1^1B_u^{})`$ and $`E^{\text{0-0}}(2^1A_g^+)`$ for short polyenes are also shown. The $`2^1A_g^+`$ values are in excellent agreement with our calculation. The $`1^1B_u^{}`$ values are approximately $`0.3`$ eV lower than our predictions, which is approximately the reduction expected by the solvation of the chains in solution . Thus, for short polyene oligomers, the optimised parametrisation of the Pariser-Parr-Pople-Peierls model gives remarkably good results.

Kohler has analysed the experimental results for $`N=616`$. For the $`2^1A_g^+`$ state the empirical relation,

$`E^{\text{0-0}}(2^1A_g^+)=0.96+20.72/N,`$ (21)
was derived. This relation appears to confirm the work of , who find a $`2^1A_g^+`$ state at $`1.1`$ eV in thin films. However, there is no particular reason why a linear extrapolation in $`1/N`$ is valid. Our calculation for the Pariser-Parr-Pople-Peierls model shows a significant flattening off of the $`2^1A_g^+`$ energy for chain lengths of roughly $`30`$ or more sites. The calculated converged energy of $`1.74`$ eV is in agreement with .

This rapid convergence of energy with chain length is in contrast to both the Pariser-Parr-Pople and Peierls models. In the Peierls model the excitation energies are gapped, but the deviation from $`1/N`$ behavior is only evident for long chains (ca. $`100`$ sites). In the Pariser-Parr-Pople model a deviation from $`1/N`$ behavior is only evident in the long chain limit for the $`1^1B_u^{}`$ state and the charge gap. In the Pariser-Parr-Pople-Peierls model, however, states which form pronounced solitonic structures, such as the $`2^1A_g^+`$ and triplet states (as discussed in section VII) self-trap once the chain length exceeds the size of their solitonic structures. It is possible that this self-trapping is a consequence of the adiabatic treatment of the lattice, and that a full treatment involving quantum phonons would change this prediction.

Our understanding of self-trapping - and its validity or otherwise - is complicated by the discussion of the $`1^1B_u^{}`$ state energy. Again, an empirical relation,

$`E^{\text{0-0}}(1^1B_u^{})=2.01+15.60/N,`$ (22)
was derived by Kohler, which is in good agreement with the thin film result. Our calculated value of $`2.74`$ eV is too high, even when solvation effects (ca. $`0.3`$ eV) are deducted. Once again, the $`1^1B_u^{}`$ state is self-trapped, and the possible relaxation by lattice fluctuations would lead to a better agreement.

However, since the phonon frequency of ca. $`0.2`$ eV is so small compared to the electronic energy scales, any corrections to the adiabatic limit are expected to be small, so we need to consider other possible reasons for the discrepencies in the long chain limit. One source is the possible renomalisation of the Pariser-Parr-Pople-Peierls model parameters in the long chain limit; another is $`\sigma `$-electron screening.

## VI Photo-induced absorption

The photo-induced absorption spectrum of a system, obtained while it is being pumped at an energy above the optical gap, gives an insight into the excited states of that system . Typically the system is pumped at $`2.4`$ eV, and photo-induced absorption peaks are observed at $`0.43`$ eV and $`1.35`$ eV.

The higher energy peak is believed to intrinsic and has been ascribed to a bound soliton-anti-soliton pair . A possible interpretation is that excitations to states above the vertical $`1^1B_u^{}`$ state decay non-radiatively to the $`2^1A_g^+`$ state, which subsequently relaxes. The photo-induced absorption is then a vertical transition from the relaxed $`2^1A_g^+`$ state to a $`{}_{}{}^{1}B_{u}^{}`$ state. We find that the energy of the $`1^1B_u^{}`$ state in the relaxed geometry of the $`2^1A_g^+`$ state lies 1.3 eV above the $`2^1A_g^+`$ state for $`102`$ sites. However, the dipole moment is weak, being only $`0.16\mu _{1^1B_u^{}}`$ (where $`\mu _{1^1B_u^{}}`$ is the dipole moment between the ground state and $`1^1B_u^{}`$ state). A second possibility is that it is a triplet-triplet ($`TT^{}`$) transition. We calculate this transition energy to be $`2.8`$ eV, while the dipole moment is $`0.96\mu _{1^1B_u^{}}`$. Since the excited triplet ($`T^{}`$) is a triplet-exciton (as opposed to a spin-density wave excitation) at high energy, it is reasonably to assume that it will be strongly solvated, reducing this transition energy by as much as $`1`$ eV. Thus, a triplet to triplet transition is a possible explanation for this absorption.

We calculate the transition energy between the lowest polaron state and the first dipole connected excitation to be $`0.45`$ eV at $`102`$ sites, and the dipole moment is $`0.88\mu _{1^1B_u^{}}`$, suggesting that this is the origin of the lower peak.

## VII Soliton Structures

In Fig. 5(a) we plot, as a function of bond index from the center of the chain, the normalised staggered bond dimerisation, $`\delta _{\mathrm{}}`$, Eqn. (14). We note that the $`1^3B_u^+`$ and $`2^1A_g^+`$ states undergo considerable bond distortion, whereas the $`1^1B_u^{}`$ state shows a weak polaronic distortion of the lattice, similar to the distortion associated with a doped charge. In  we showed that the $`1^3B_u^+`$ and $`1^1B_u^{}`$ states fit a 2-soliton form , , , whereas the $`2^1A_g^+`$ state fits a 4-soliton form. The bond distortions of the non-interacting limit (the Peierls model) are plotted in Fig. 5(b). A comparison between these plots illustrates the role played by the electronic interactions in modifying the non-interacting picture:

1. The dimerisation in the ground state is enhanced by a five-fold factor, in qualitative agreement with  and .
2. The $`1^1B_u^{}`$ state evolves to an exciton-polaron, in agreement with .
3. The $`2^1A_g^+`$ state, owing to its strong triplet-triplet contribution, evolves to a 4-soliton solution, in agreement with .

Further insight into the electronic structure of polyenes and its relation to their geometry can be obtained from the spin-spin correlation function, defined as,

$$S_i=S_i^ZS_{N+1i}^Z.$$
(23)
This function measures anti-ferromagnetic correlations between sites symmetrically situated with respect to the center of the chain. As the correlation function shows unimportant oscillations between even and odd site indices $`i`$, we use the symmetrized function:

$$\stackrel{~}{S}_j=\frac{1}{2}(S_{\frac{1}{2}(Nj)}+S_{\frac{1}{2}(Nj)+1}),$$
(24)
$`j=0,4,8,\mathrm{},N2`$, which measures the correlations between pairs of doubly-bonded sites, with $`j`$ being the distance between them.

The spin-spin correlation functions, calculated in the ground state geometry, are shown in Fig. 6(a). They show a monotonic decay for the correlations in the $`1^1A_g^+`$ and $`1^1B_u^{}`$ states, but in the $`2^1A_g^+`$ state there is a small minimum at $`j=8`$ and a maximum at $`j=16`$. This behavior of the spin-spin correlations in the $`2^1A_g^+`$ state becomes clearer when we calculate it in the relaxed geometry for this state. Here, the correlation function of the $`2^1A_g^+`$ state, shown in Fig. 6(b), has a strong minimum at $`j=8`$, where it changes sign, and a maximum at $`j=20`$. These features strongly confirm the triplet-triplet character of this state. By comparing Fig. 6(b) to the soliton structure shown in Fig. 5(a), we see that the unpaired spins correspond to the positions of the geometrical solitons.

## VIII Discussion and Conclusions

We began this investigation of the electronic and geometrical structure of linear polyenes by performing seperate studies of the $`U=0`$ Peierls model and the $`\lambda =0`$ Pariser-Parr-Pople model. These studies show that these two limits predict quite different low-lying excitations. The Peierls model predicts mid-gap states associated with geometrical defects. The dipole forbidden $`2^1A_g^+`$ state lies above the degenerate singlet and triplet $`1B_u`$ states. In contrast, the Pariser-Parr-Pople model predicts gapless (or very small gapped) triplet and $`2^1A_g^+`$ states, with the $`1^1B_u^{}`$ state lying above them.

When these two models are combined in the Pariser-Parr-Pople-Peierls model we see the effect of the inter-play of electron-electron and electron-phonon interactions. The lowest lying triplet ($`1^3B_u^+`$) is a soliton-antisoliton pair; the lowest lying singlet ($`2^1A_g^+`$) is an even-parity pair of soliton-antisoliton pairs, owing to it being a bound pair of triplets; and the lowest optically allowed state ($`1^1B_u^{}`$) is an exciton-polaron. The soliton positions in the $`2^1A_g^+`$ state is confirmed by the spin-spin correlation function. Electron-electron interactions play the dominant role in opening the optical gap and dimerising the lattice.

We find that the relaxation energy of the $`1^3B_u^+`$ and $`2^1A_g^+`$ states are substantial, whereas that of the $`1^1B_u^{}`$ state is modest. The vertical energy of the $`2^1A_g^+`$ state lies above that of the $`1^1B_u^{}`$ state, but the relaxed $`2^1A_g^+`$ state lies ca. $`1.0`$ eV below that of the $`1^1B_u^{}`$ state. The role of electron-electron interactions are crucial and subtle in determining these relative positions. A larger electron-electron interaction leads to a more dimerised ground state, and this tends to raise the vertical energy of the $`2^1A_g^+`$ state relative to that of the $`1^1B_u^{}`$ state. However, a larger electron-electron interaction also leads to a larger relaxation of the $`2^1A_g^+`$ state energy compared to that of the $`1^1B_u^{}`$ state, leading to a reversal of their energies.

For short polyenes we find good agreement with experimental values. However, in the long chain limit the results (at least for the $`1^1B_u^{}`$ state) become more qualitative. The experimental uncertainty in the position of the $`2^1A_g^+`$ state means that we cannot be sure of the validity of our prediction. However, if we assume that ca. $`1.0`$ eV is the correct relaxed energy of the $`2^1A_g^+`$ state, then our predictions are between $`0.5`$ to $`1.0`$ eV too high. In section V we discussed some of the possible origins of these discrepencies. They include, the neglect of lattice fluctuations in the adiabatic treatment of the lattice, the possible renormalisation of the $`\pi `$-model parameters in the long chain limit, and the neglect of the $`\sigma `$-bond screening. We would expect that as a molecule gets larger the $`\pi `$ orbitals will become more extended, as they mix with other orbitals. This will reduce $`U`$ and $`\alpha `$ (and hence $`\lambda `$), and increase $`t_0`$, thus reducing the excitation energies. Work is currently in progress to study these affects.

Acknowledgments

This work was started while W. B. was on Study Leave at the UNSW. He thanks the Royal Society and the Gordon Godfrey Committee of the UNSW for financial support. R. J. B. was supported by the Australian Research Council and M. Yu. L. was supported by the EPSRC (U.K.) (GR/K86343). We thank D. Yaron and Z. Vardeny for discussions.