text:
# Model-Independent Reionization Observables in the CMB

## I Introduction

The WMAP experiment WMAP  has recently detected the reionization of the universe through the large-angle polarization of the cosmic microwave background (CMB). Rescattering of CMB radiation bearing a quadrupole temperature anisotropy leads to a small linear polarization which is then correlated with the temperature anisotropy itself. It was through this cross-correlation that WMAP measured the total optical depth to Thomson scattering, $`\tau =0.17\pm 0.04`$ WMAP .

The CMB power spectra potentially contain more information than the optical depth integrated over the whole ionization history Kap03 . Unfortunately, the nature of the ionizing sources is not currently well-understood (e.g. BarLoeb01 , c.f. Gne00 ), and therefore the detailed ionization history should not be treated in the traditional CMB approach of adding well-motivated model parameters to a parameter estimation chain. Attempts to do so can result in biases and conflicting results. For example, using an ionization history derived from a particular numerical prescription BruFerScan02  it was found that the partially ionized epoch was undetectable in the CMB, while analyses using semi-analytic models WyiLoeb03 ; models  showed that the predicted multiple epochs of reionization and partial recombination can be detected NasChi03 ; HolHaiKapKno03 . As another example, by assuming an overly simplistic step function model for reionization, the total optical depth $`\tau `$ in the semi-analytic models can be mis-estimated by up to a few $`10^2`$ HolHaiKapKno03 ; while not a large amount it is already approaching the statistical errors in the first year WMAP data.

These uncertainties argue for a more model-independent approach to the phenomenology of reionization in the CMB. In this paper, we begin by considering a complete basis for the ionization history in §II. In §III, we employ a principal component analysis to isolate the CMB reionization observables. Throughout we work in a flat $`\mathrm{\Lambda }`$CDM cosmology with $`h=0.72`$, $`\mathrm{\Omega }_mh^2=0.145`$, $`\mathrm{\Omega }_bh^2=0.024`$ and $`n=1`$. In the absence of systematic errors, most of the ionization history information comes from the power spectrum of the $`E`$-mode polarization $`C_{\mathrm{}}^{EE}`$ as opposed to the temperature-polarization cross correlation measured by WMAP TegEisHudeO00  and for simplicity we will here consider only this power spectrum. Nevertheless the main results are applicable to the cross power spectrum as well.

## II Model-Independence

To zeroth order, the total Thomson optical depth parameterizes the effects of reionization independently of the specific model for the ionization history. Firstly, the acoustic peaks in the CMB power spectra are lowered by $`e^\tau `$ in amplitude. Because the effect is degenerate with a change in the initial normalization of the curvature fluctuations $`\delta _\zeta `$, it is absorbed into fixing the combination $`\delta _\zeta e^\tau `$. Secondly, rescattering generates large angle temperature fluctuations through the Doppler effect and thirdly, it generates large angle polarization. Both effects have an rms that depends mainly on $`\tau `$ but since the primordial polarization is free of large angle contributions, it is the better probe of reionization. Finally there are further signals from inhomogeneous scattering that appear beyond the damping tail ($`\mathrm{}2000`$) but whose phenomenology is inextricably tied to the model for the ionizing sources; we will not consider them further here.

In detail, the residual temperature and polarization effects depend on the reionization history, mainly through a sensitivity to the horizon scale at the epoch of rescattering coherence . We assume the hydrogen ionization fraction $`x`$ to be a free function of redshift. A complete basis for this function can be formed from a series of delta functions in redshift. We approximate this series as Kronecker delta functions $`\delta x(z_i)`$ spaced by $`\mathrm{\Delta }z`$ with linear interpolation between the points (see Fig. 1). The spacing is chosen to capture all of the information in the CMB and also be sufficiently fine to reproduce features in the ionization model. We take $`\mathrm{\Delta }z=1`$ throughout.

A specific model can then be represented as a sum over the delta function modes in the approximation of linear interpolation between the points. Consider a fiducial ionization history with a hydrogen ionization fraction of $`x=1`$, $`z_i7`$; $`x=0.5`$, $`7<z_i<26`$; $`x=x_{\mathrm{rec}}`$, $`z_i26`$ where $`x_{\mathrm{rec}}(0)`$ is the ionization fraction coming out of standard recombination (see Fig. 1). Compare that to a step function ionization with $`x=1`$, $`z_i17`$ and $`x_{\mathrm{rec}}`$ $`z_i>17`$ (Fig. 1). Both models have $`\tau 0.17`$ but differ in the coherence scale of the polarization. These two models are clearly distinguishable in principle (see Fig. 2, top) and so more information than the optical depth can be extracted from precise measurements Kap03 ; HolHaiKapKno03 .

The parameters $`x(z_i)`$ may be simply appended to the usual CMB parameter estimation chain but that approach has several drawbacks. The $`\mathrm{\Delta }z`$ spacing of the points is arbitrary and moreover for $`\mathrm{\Delta }z=1`$ the parameters are highly degenerate and would cause numerical problems in a likelihood analysis. To see this, consider the effect of a delta-function perturbation to the fiducial ionization history given above and quantify the response in the power spectrum as a transfer matrix

$$T_\mathrm{}i\frac{\mathrm{ln}C_{\mathrm{}}^{EE}}{x(z_i)},$$
(1)
where we vary $`7<z_i<26`$ as motivated by the range in redshift over which reionization is expected to occur BarLoeb01 . The derivative is calculated by a double-sided finite difference of $`\delta x=0.05`$. This matrix may be viewed as a transfer function for small perturbations from the fiducial model. The main feature is that perturbations at relatively low redshift appear at low $`\mathrm{}`$ and those at high redshift at high $`\mathrm{}`$. The perturbations also introduce ringing into the power spectrum which is retained in the full model. Because neighboring redshift modes produce similar responses in the power spectrum, there exists a degeneracy in the recovery of $`\delta x(z_i)`$.

Under the linear approximation, we can pose the inverse problem as the recovery of $`\delta x(z_i)`$ from the linear response

$$\delta C_{\mathrm{}}^{EE}=C_{\mathrm{}}^{EE}|_{\mathrm{fid}}\underset{i}{}T_\mathrm{}i\delta x(z_i)+N_{\mathrm{}},$$
(2)
where $`N_{\mathrm{}}`$ represents noise sources. Instrumental noise levels that roughly bracket the expectations for WMAP and Planck planck  are shown in Fig. 2 but systematic effects such as residual foreground contamination will likely dominate the errors. With a characterization of the statistical properties of the noise and a regularization of the reconstructed signal, e.g. by placing a smoothness criteria on $`x(z_i)`$ through a two-point prior, standard techniques such as Wiener filtering allow for model reconstruction. It is important to take a fiducial model that is close to the observed power spectrum since linear response will only hold for small perturbations. It will also be important below in that the cosmic variance of the assumed signal sets the fundamental noise in the reconstruction. We chose a fiducial model with an ionization $`x(z_i)=0.5`$ in the parameterized regime so that, neglecting helium reionization WyiLoeb03 , the maximal excursion from the model is $`\delta x(z_i)=0.5`$.

As a worst case scenario consider the reconstruction of the step function ionization in Fig. 1 from the fiducial model, $`\delta x(z_i)`$ and the transfer matrix. Here all of the parameters $`x(z_i)`$ are offset from the fiducial choice by the maximum value. The predicted power spectrum is shown in dashed lines in Fig. 2 (top). Note the agreement is still quite good at the peak of the power but fails in the low signal regime where small errors in the transfer function lead to large fractional effects. Still, given realistic measurement noise and an iterated choice of fiducial model, the linear response approximation can provide useful tools for representing the data. A detailed consideration is beyond the scope of this work. Instead we will show that a modification of the forward approach suffices to extract essentially all of the information in the CMB.

## III CMB Observables

To better quantify the information contained in the power spectrum, let us consider the ultimate limit of an all-sky experiment that is cosmic variance limited. The variance of the power spectrum is then given by

$$\delta C_{\mathrm{}}^{EE}\delta C_{\mathrm{}^{}}^{EE}=\frac{2}{2\mathrm{}+1}(C_l^{EE})^2\delta _{\mathrm{}\mathrm{}^{}}$$
(3)
and hence the covariance of the ionization parameters $`\delta x(z_i)\delta x(z_j)(𝐅^1)_{ij}`$, where

$$F_{ij}=\underset{\mathrm{}}{}(\mathrm{}+1/2)T_\mathrm{}iT_\mathrm{}j$$
(4)
is the Fisher matrix. The structure of the transfer matrix implies a large covariance between estimates of $`\delta x(z_i)`$ and renders the delta-function representation difficult to visualize.

Consider instead the principal component representation based on the orthonormal eigenvectors of the Fisher matrix, decomposed as

$$F_{ij}=\underset{\mu }{}S_{i\mu }\sigma _\mu ^2S_{j\mu }.$$
(5)
For a fixed $`\mu `$, the $`S_{i\mu }`$ specify linear combinations of the $`\delta x(z_i)`$ for a new representation of the data

$$m_\mu =\underset{i}{}S_{i\mu }\delta x_i,$$
(6)
where the covariance matrix of the mode amplitudes is given by

$$m_\mu m_\nu =\sigma _\mu ^2\delta _{\mu \nu }.$$
(7)
In other words, the eigenvectors form a new basis that is complete and yields uncorrelated measurements with variance given by the inverse eigenvalue. The largest eigenvalues correspond to the minimum variance directions and the first 5 are shown in the upper panel of Fig. 3. The first two correspond essentially to the average ionization at high redshift and low redshift respectively. The lower panel shows the directions with the 5 highest variances. Here neighboring delta modes with similar responses compensate each other to leave the observable power spectrum unchanged. The rms of each mode is shown in Fig. 4. Because the ionization fraction cannot be negative and the amplitude of each mode is $`0.5`$, only the first 5 modes with $`\sigma _\mu 1`$ have useful information. An added benefit of the principal component representation is that the structure in the lowest modes is invariant under refinement of the binning scheme $`\mathrm{\Delta }z`$. In $`\mathrm{}`$ space, the first mode controls the high $`\mathrm{}`$ power, the second the low $`\mathrm{}`$ power and the third through fifth adjust the ringing in the spectrum.

These eigenmodes provide a good meeting ground between observations and models. The amplitude $`m_\mu `$ of these 5 best modes may be added to the usual CMB parameter estimation chain and the results compared to model predictions for $`m_\mu `$ without significant loss of information. As an example, in Figure 5 we have represented a complex ionization history (inset, thick-dashed) through its first 1 through 5 eigenmodes. For this ionization history the first 3 eigenmodes suffice to recover the observable power spectrum. The temperature polarization cross spectra converges similarly. Note that in the eigenmode analysis the assumed ionization fraction can go unphysically negative but this causes no difficulty for a Boltzmann code and no ambiguity once interpreted as a mode amplitude.

Finally it is interesting to consider the implications for the total optical depth or equivalently errors on the initial amplitude of fluctuations $`\sigma _{\mathrm{ln}\delta _\zeta }\sigma _\tau `$. A precise normalization of the initial conditions is crucial to dark energy studies utilizing the evolution of structure Hu02 . Each principal component mode perturbs the total optical depth by

$$\delta \tau _\mu =\underset{i}{}S_{i\mu }\frac{\delta \tau _i}{\delta x(z_i)}.$$
(8)
This quantity is shown in Fig. 4 (lower curve). The best constrained mode bears a $`\tau `$ uncertainty of $`0.0026`$. Note that although the rms uncertainty in the higher modes is large, the optical depth contributed by them is compensatingly small. Given that the total optical depth variation is $`\delta \tau =_\mu \tau _\mu m_\mu `$, the total variance is given by $`\sigma _\tau ^2=_\mu \tau _\mu ^2\sigma _\mu ^2.`$ We plot in Fig. 4 the cumulative variance from increasing the number of modes included in the sum. The contributions are again dominated by the first few modes and placing a prior of $`\sigma _\mu <1`$ against unphysical values of $`x`$ is enough to eliminate the small contribution from the higher modes. Thus, even with an arbitrary ionization history, the total optical depth can in principle be measured to $`\sigma _\tau 0.01`$ by an ideal experiment. Note that this is an uncertainty due to cosmic variance and not a bias. In the example of Fig. 5, the total optical depth with 0, 2 and 4 modes is $`\tau =0.1732`$, $`0.1498`$, $`0.1379`$ compared with a true optical depth of $`\tau =0.1375`$.

## IV Discussion

We have studied the effect of an arbitrary ionization history on the CMB polarization power spectrum and shown that the information lies in 5 broadly distributed modes in redshift. We have taken a complete basis for a range of redshifts $`7<z<26`$ but this can be extended as needed. The amplitude of these modes represent a compact description of the observable properties of reionization in the CMB and can be easily predicted as a filtered version of any given model for the ionization fraction. They can therefore serve as a model-independent tool for data analysis and model testing. They also can ultimately remove any bias in the measurement of the total optical depth, or equivalently the initial amplitude of fluctuations, leaving a residual uncertainty from cosmic variance at the 1% level.

Acknowledgments: We thank A.V. Kravtsov and J. Tumlinson for useful conversations. WH is supported by NASA NAG5-10840 and the DOE OJI program. GPH is supported by the W.M. Keck Foundation.


format: text

text:
# Current-Driven Magnetic Excitations in Permalloy-Based Multilayer Nanopillars

## Abstract

We study current-driven magnetization switching in nanofabricated Ni84Fe16/Cu/Ni84Fe16 trilayers at 295 K and 4.2 K. The shape of the hysteretic switching diagram at low magnetic field changes with temperature. The reversible behavior at higher field involves two phenomena, a threshold current for magnetic excitations closely correlated with the switching current, and a peak in differential resistance characterized by telegraph noise, with average period that decreases exponentially with current and shifts with temperature. We interpret both static and dynamic results at 295 K and 4.2 K in terms of thermal activation over a potential barrier, with a current dependent effective magnetic temperature.

The effects of magnetic order on transport, e.g. giant magnetoresistance, are well studied and widely used in technology. The discovery of predicted slonczewski ; berger  current-induced magnetization precession tsoiprl ; tsoinature  and switching cornellorig  stimulated an explosion of interest in the reverse effect of the current on magnetic order and magnetic dynamics. Besides fundamental interest in the physics of magnetic systems driven far out of equilibrium, these phenomena hold promise for high-density memory applications. With the number of theoretical papers growing rapidly slonczewski2 -zhang2 , relatively few experimental facts are known, mostly for Co/Cu/Co multilayers, and, for nanofabricated samples, mostly at room temperature, T=295 K cornellapl -kent .

By studying Py/Cu/Py (Py=Permalloy=Ni84Fe16) nanofabricated trilayers (nanopillars), we are able for the first time to quantitatively compare current-driven switching at 295 K and 4.2 K. Much smaller crystalline anisotropy and magnetoelastic coefficients of Py eliminate the irregular behavior at 4.2 K seen in Co/Cu/Co by others cornelltemp  and confirmed by us. Our data let us study temperature dependences, and establish general features of switching in both the hysteretic switching regime at low magnetic field $`H`$ and the reversible switching regime at higher $`H`$. We emphasize two important findings. (1) In a new picture of the physics in the reversible regime, we isolate two different phenomena: (a) magnetic excitations occuring above a threshold current $`I_t`$, and appearing either as a linear rise or peaks in differential resistance, $`dV/dI`$; and (b) the more well known reversible switching peak. We show that the latter arises from telegraph noise switching of magnetization between parallel (P) and antiparallel (AP) orientations, and occurs when the dwell times in the P and AP states are approximately equal, $`\tau _P\tau _{AP}`$. (2) Extending an idea of Ref. wegrowe , we describe incoherent magnetic excitation by current in both hysteretic and nonhysteretic switching regimes in terms of an effective magnetic temperature $`T_m`$, which can differ substantially from the lattice temperature $`T_{ph}`$. Our model leads to a temperature dependence of the switching that differs from expectation for models cornelltemp ; zhang2  based on coherent current-driven excitation of the uniform precession slonczewski .

Our samples were nanofabricated with a multistep process similar to that used by others cornellorig . To minimize dipolar coupling between the Py layers, we used the geometry of Albert et al. cornellapl , with the bottom (thicker) Py layer left extended, and the top Py layer and Cu spacer patterned into an elongated shape with typical dimensions $`130\times 60`$ nm. The bottom Py and the Cu spacer thicknesses were always 20 nm and 10 nm, respectively (we give all thicknesses in nm). The patterned Py layer thickness was varied from 2 to 6 nm. We measured differential resistances, dV/dI, with four-probes and lock-in detection, adding an ac current of amplitude 20 $`\mu `$A at 8 kHz to the dc current $`I`$. Most of 12 Py/Cu/Py devices studied had resistances $`R`$1.5 $`\mathrm{\Omega }`$, magnetoresistance (MR) $``$5% at 295 K, and MR$``$8% at 4.2 K. Positive current flows from the extended to the patterned Py layer. $`H`$ is directed along the easy axis of the nanopillar.

Figs. 1(a,b) show the variations of $`dV/dI`$ with $`I`$ for a patterned Py(20)/Cu(10)/Py(6) trilayer at 295 K (1a) and 4.2 K (1b), for $`H=50`$ Oe (solid curves) and $`H=500`$ Oe (dashed curves). The insets show the variations with $`H`$ for $`I=0`$. At small $`H`$, the magnetization switches hysteretically to a higher resistance AP state at a large enough positive current $`I_s^{PAP}I_s`$, and to a low resistance P state at negative $`I_s^{APP}`$. At larger $`H`$, the switching step turns into a nonhysteretic peak. Figs. 1(c,d) show the switching diagrams at 295 K and 4.2 K, extracted from data such as those in Figs. 1(a),(b), obtained both by varying $`I`$ at fixed $`H`$ and $`H`$ at fixed $`I`$. Qualitatively, the 295 K data in Figs. 1(a,c) are similar to those published previously for Co/Cu/Co cornellapl . As expected, both the reduced magnetization and thermal activation result in smaller switching currents and fields $`H_s(I=0)`$ at 295 K. The slight $`H`$-asymmetry in Figs. 1(c,d) is attributed to a combination of the current-induced Oersted field and sample shape asymmetry.

The first important new feature of our data is the almost square shape of the hysteretic region at 4.2 K (Fig. 1(d)). At 4.2 K, the switching currents do not change in the range $`230`$ Oe$`<H<230`$ Oe, beyond which the switching becomes reversible. Similarly, for $`4`$ mA$`<I<4`$ mA, $`H_s(I)`$ is independent of $`I`$, and at larger positive $`I`$ the switching becomes reversible.

The second important new feature is a threshold current $`I_t`$ (labeled in Figs. 1(a,b) and Fig. 2(a)) seen at large $`H`$, with reversible switching. Most of our Py/Cu/Py and Co/Cu/Co samples showed a nearly linear rise of $`(dV/dI)_PR_P`$ above $`I_t`$. Similar behavior was likely present in earlier Co/Cu/Co data at 295 K, but less obvious, and thus rarely noted grollier3 . In our smallest sample, (Fig. 2(a), dimensions estimated at $`50\times 100`$ nm), the linear rise is resolved at 4.2 K into several peaks. They appear only to the left of the reversible switching peak, as the latter moves to higher $`I`$ with increasing $`H`$ (shown by a dashed line). We observed similar, less pronounced peak structures in some samples with smaller $`R`$. Remarkably, in all cases (e.g. Figs. 1(a,b), Fig. 2(a)), the onset of a linear rise or peak structures in $`R_P`$ coincides with $`I_s(H=0)`$. Within the uncertainty in determining the onset current $`I_t`$, we find $`I_s=I_t`$ for all 12 samples studied (Fig. 2(b)). This correlation between $`I_s`$ and $`I_t`$, combined with the abruptness of the changes with $`I`$ in Fig. 1(d), point to the importance of $`I_t`$. Moreover, upon following the data up to $`H=4`$ kOe (not shown), we find $`I_t`$ to be almost independent of $`H`$ (increasing by only 10–40% for different samples).

We identify $`I_t`$ as a threshold for magnetic excitation of the patterned Py layer. An excitation threshold was previously seen as a peak in the differential resistance of point-contacts on extended magnetic multilayers tsoiprl ; tsoinature . In nanopillars, this threshold behavior is modified into a linear rise or peak structures. The reversible switching peak appears at higher $`H`$, and evolves faster with $`H`$ (dashed line in Fig. 2(a)) than the peaks we attribute to magnetic excitations. Time-resolved measurements of resistance, at $`I`$ and $`H`$ close to the reversible switching peak (Fig. 3(a)), show that the reversible switching is characterized by telegraph noise with random distribution of $`\tau _P`$, $`\tau _{AP}`$. Similar slow telegraph noise was reported in a point contact at one current tsoiprl , and at the transition point from hysteretic to reversible switching in Co/Cu nanopillars at 295 K, at $`I`$ or $`H`$ fixed cornelltemp .

The data of Fig. 3(b,c), and the finding that the reversible switching peak is a consequence of telegraph noise and occurs at $`\tau _P\tau _{AP}`$, represent our third new experimental result. Fig. 3(b) shows that, when both $`I`$ and $`H`$ are increased so as to hold $`\tau _P=\tau _{AP}`$, the average period of the telegraph noise decreases exponentially with similar slopes at 295 K and 4.2 K, down to the 1 MHz bandwidth limit of our setup. Fig. 3(c) shows that the variations of $`\tau _P,\tau _{AP}`$ with $`I`$ have similar forms at 295 K and 4.2 K. These data (as well as similar data for Co/Cu at 295 K cornelltemp ; unpublished ) show that the reversible switching peak does not indicate abrupt onset of a new physical process. At small $`I`$, $`\tau _P>>\tau _{AP}`$, and the average sample resistance is close to $`R_P`$, while at large $`I`$, $`\tau _P<<\tau _{AP}`$, and the average resistance is close to $`R_{AP}`$. The reversible switching peak appears in $`dV/dI`$ at $`\tau _P\tau _{AP}`$, due to the exponential variation of $`\tau _P,\tau _{AP}`$ with $`I`$. Thus, it merely reflects the current-dependent telegraph noise statistics; $`I_t`$ is the only fundamental current related to magnetic excitations. The amplitude and inverse width of the reversible switching peak are proportional to $`d[(\tau _{AP}\tau _P)/(\tau _{AP}+\tau _P)]/dI`$. In Fig. 2(a), they are correlated with the positions of the peaks that we attribute to magnetic excitations. For example, at 200 Oe, the reversible peak is on top of the magnetic excitation peaks, and is significantly taller and narrower than at higher $`H`$. More detailed data and analysis will be presented elsewhere tobepublished .

We interpret both our static and dynamic results consistently in terms of a model involving thermally activated switching over a one-dimensional potential barrier, with an effective current-dependent temperature $`T_m(I)`$ wegrowe , and a threshold current, $`I_t`$. $`T_m`$ can differ from the lattice temperature $`T_{ph}`$ in confined geometry, where the magnetic energy relaxes significantly more slowly than the highly excited individual magnetic modes book . Formally, a potential energy barrier is inconsistent with the current-driven torque in the Landau-Lifshitz-Gilbert equation slonczewski . Li and Zhang zhang2  have shown that the work performed by the torque leads to a current-dependent effective switching barrier, but with $`T_m=T_{ph}`$, which we shall see is inconsistent with our data of Fig. 3(b,c).

Our observation that $`I_t`$ varies only weakly with $`H`$ up to 4 kOe provides information about whether its origin is quantum mechanical berger  or classical slonczewski . In the quantum model, $`I_t`$ follows from $`\mathrm{\Delta }\mu =\mathrm{}\omega `$, where $`\mathrm{\Delta }\mu `$ is the current dependent difference in chemical potentials of spin-up and spin-down electrons due to spin accumulation, and $`\omega `$ is the magnon frequency. At small $`H`$, $`I_t\omega \sqrt{1+H/H_a}`$ kittel , where $`H_a`$ is the in-plane anisotropy field. In our samples, $`H_a300`$ Oe, giving much too rapid an increase of $`I_t`$ with $`H`$. In the classical treatment based on the Landau-Lifshitz-Gilbert equation, $`I_t`$ is set by the balance between the torque induced by the spin polarized current and Gilbert damping. The $`H`$ dependence of $`I_t`$ is much weaker $`I_t(H)I_t(0)[1+H/(2\pi M)]`$ cornellorig , where $`M`$ is the magnetization, $`M880`$ Oe for Py. This model predicts $`\frac{dI_t(H)}{I_t(0)dH}0.2`$ (kOe)-1, not too far from the measured values of 0.03–0.1 for different samples.

To analyze our data quantitatively, we determine the dwell times $`\tau _{P,AP}`$ by

$$\tau _{P,AP}=\frac{1}{\mathrm{\Omega }}exp\left[\frac{U_{P,AP}}{kT_m^{P,AP}}\right],$$
(1)
and approximate $`T_m`$ by the heuristic relation

$$T_m=T_{ph}+K(II_t)\text{ for }I>I_t.$$
(2)
Here $`K`$ is a constant, $`\mathrm{\Omega }10^7s^1`$ koch  is the effective attempt frequency, $`U_{P,AP}`$ is the potential barrier height for switching from the P or AP state, and $`T_m^{AP}(I)T_m^P(I)`$ when $`I0`$. The switching barriers $`U_{P,AP}`$ depend on $`I`$ only through the variation of the magnetization with temperature $`T_m`$. In the P state, at $`I>I_t`$, magnetic excitation leads to increase of $`T_m^P`$, as illustrated in Fig. 4(a). A thermally activated transition into the AP state occurs at $`kT_m^P\frac{U_P}{ln(t_{exp}\mathrm{\Omega })}\frac{U_P}{16}`$, based on the data acquisition time $`t_{exp}`$ of 1 second per point. The conditions for magnetic excitation are not satisfied in the AP state, so the magnetic system cools to $`T_m^{AP}T_{ph}`$ and at $`H<H_s`$ becomes trapped in this state. At $`H>H_s`$ (Fig. 4(b)), $`kT_{ph}>\frac{U_{AP}}{16}`$, i.e. the $`APP`$ transition is also thermally activated, leading to telegraph noise at $`I>I_s`$, $`H>H_s`$.

The 4.2 K switching diagram of Fig. 1(d)) is consistent with this model. It reflects the weak variations of $`I_t`$ with $`H`$, and of $`T_m`$ (and thus $`H_s`$) with $`I`$ below $`I_t`$. We attribute the rounding of the 295 K diagram at $`I<0`$ to enhancement of thermal fluctuations of magnetization by current, not included in the heuristic Eq. (2). Increasing H decreases $`U_{AP}`$, so that even these weak excitations can activate the AP$``$P transition. This process is described in different terms in Ref. zhang2 .

The dependencies of nonhysteretic switching on $`I`$, $`H`$, and $`T`$ shown in Fig. 3(b-d) agree with Eqs. (1) and (2). As $`I`$ increases with $`H`$ fixed, $`\tau _P`$ decreases exponentially because of the increase of $`T_m^P`$ with $`I>I_t`$. An increase of $`\tau _{AP}`$ with $`I`$ may be evidence for cooling of the magnetic system of the patterned layer in the AP state at $`I>0`$, through a magnon absorption mechanism inverse to the magnon emission in the P state. At $`T_{ph}`$=4.2 K, the requirement for telegraph noise ($`U_{AP}<16kT_{ph}`$) is satisfied with much smaller $`U_{AP}`$ than at 295 K. Hence a slight decrease in $`T_m^{AP}`$ with $`I`$ has a stronger effect on $`\tau _{AP}`$ at 4.2 K than at 295 K, as seen in Fig. 3(c). The dependencies in Fig. 3(d) follow from $`\frac{ln\tau _{P,AP}}{H}=\frac{1}{kT_m^{P,AP}}\frac{U_{P,AP}}{H}`$. Since $`T_m^P>T_m^{AP}`$, $`\tau _P`$ varies with $`H`$ more slowly than $`\tau _{AP}`$. Based on the data of Fig. 3, we estimate the dependence $`T_m(I)`$ numerically. Some of our Py(20)/Cu(10)/Py(3.5) and all of the Py(20)/Cu(10)/Py(2) samples were superparamagnetic at 295 K. Assuming linear variation of the switching barrier with nanopillar thickness, we estimate the switching barrier $`U_{P,AP}(H=0)0.7`$ eV for Py(20)/Cu(10)/Py(6) samples. We use an approximate dependence $`U(T_m)=U_0\sqrt{1T_m/T_c}`$, where $`T_c=800`$ K is the Curie temperature for Py. Using $`d\mathrm{ln}(\tau _P)/dI=11`$ (mA)-1 from Fig. 3(c), we obtain from Eq. (1) $`K=\frac{dT_m^P}{dI}400`$ K/mA. Both the 295 K (filled symbols in Fig. 3(c)) and 4.2 K data (open symbols) are approximately consistent with this estimate. In contrast, starting from a current-dependent effective barrier with $`T_m=T_{ph}`$ cornelltemp ; zhang2 , one would predict $`\frac{d\mathrm{ln}(\tau _P(I))}{dI}\frac{U_P}{I_ckT_{ph}}`$, where $`I_c`$ is the switching current at $`T=0`$. This strong dependence on $`T_{ph}`$ disagrees with the similarity of the 4.2 K and 295 K data.

To summarize, our major new experimental results on Py/Cu/Py nanopillars are: i) a square switching diagram at 4.2 K; ii) an onset current $`I_t`$ (closely related to the hysteretic switching current $`I_s`$) for a linear rise of $`dV/dI`$ in larger samples or a series of peaks in smaller ones; iii) reversible switching, characterized by telegraph noise with rate both increasing exponentially with $`I`$ and shifting with temperature. The reversible switching peak in $`dV/dI`$ occurs when the dwell times in the P and AP states are approximately equal. We are able to explain the hysteretic switching behavior at both 295 K and 4.2K, and variations of telegraph noise with $`I`$, $`H`$, and $`T`$, by means of a threshold current for the onset of magnetic excitations and thermally activated switching with a current-dependent magnetic temperature.

We acknowledge helpful communications with R. Loloee, H. Kurt, M.I. Dykman, M.D. Stiles, A.H. Macdonald, D.C. Ralph, S. Zhang, A. Fert, support from the MSU CFMR, CSM, the MSU Keck Microfabrication facility, the NSF through Grants DMR 02-02476, 98-09688, and 00-98803, and Seagate Technology.


text:
# AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA Measures of Decoherence

## 1 Introduction

Evolution of a quantum system exposed to an environment is described by the density matrix and deviates from the ideal, usually pure-state, dynamics. In this work, we consider the problem of quantifying this deviation by single numerical measures, derived from the full set of the density matrix elements. Depending on their strength and nature, environmental interactions can lead to various relaxation and even measurement-type processes. We will use the term “decoherence” generically. Our focus will be on the environmental effects that represent “noise” and cause small deviations from the desired isolated-system dynamics. Establishment of the threshold criteria for fault-tolerant quantum computation, has made estimation of the noise due to the environmental effects important for evaluating quantum computing systems.

Superposition of quantum states is crucial in utilizing quantum parallelism for quantum computation. Therefore quantum algorithms usually deal with pure or nearly pure states. There are actually two possible measures of decoherence: deviation from a pure state, and deviation from a particular pure state, or nearly-pure mixed state, which can be time-dependent. Even if the state of the system remains pure, it might deviate from the dynamics desired for a particular controlled quantum process. The ultimate goal of the studies of the type reported here would be to identify simple numerical measures of degree of decoherence occurring during the “clock” times of quantum computing gate functions, to compare with the fault-tolerance requirements in various quantum error correction schemes.

Let us assume that a quantum system of interest, denoted by $`S`$, is prepared at time $`t=0`$ in some pure quantum state $`|\phi `$. At times $`t>0`$, the system can be subject to noise, i.e., coupling to the modes of the environment, but also to “controlling” interactions required for quantum computing. Here we consider a system only exposed to the environmental noise, because the degree of decoherence can be usually approximately evaluated for time scales shorter than or comparable to the times of quantum control. The quantum system can then be described by the reduced density operator, $`\rho (t)`$, which can be obtained from the overall density operator by tracing over all the environmental degrees of freedom.

For the initial state, the density matrix has the form $`\rho (0)=|\phi \phi |`$. The interaction with the surrounding, which is usually assumed to be a large macroscopic system in thermal equilibrium at temperature $`T`$, leads to thermalization of the quantum system. The reduced density matrix of the system for large times should approach

$$\rho e^{\beta H_S}/\mathrm{Tr}_S\left(e^{\beta H_S}\right),\mathrm{as}t\mathrm{},$$
(1)
where $`\beta =1/kT`$. Here $`H_S`$ is the Hamiltonian of the system. In the energy eigenbasis, $`|\varphi _n`$, the density matrix elements behave as follows,

$$\rho _{mn}=\varphi _m|\rho |\varphi _n0,\mathrm{as}t\mathrm{}(mn),$$
(2)
$$\rho _{nn}=\varphi _n|\rho |\varphi _ne^{\beta E_n}/\underset{k}{}e^{\beta E_k},\mathrm{as}t\mathrm{}.$$
(3)
Usually, thermalization sets in as the slowest relaxation process, and its description requires a phenomenological Markovian assumption.

In this work, we consider several approaches to measuring the degree of decoherence due to interactions with the environment. In Section 2, we discuss the approach based on the asymptotic relaxation time scales. The entropy and idempotency-defect measures are addressed in Section 3. The fidelity measure of decoherence is discussed in Section 4. Next, in Section 5, we present our results on the operator norm measures of decoherence. Section 6 presents a discussion of an approach to eliminate the initial-state dependence of the decoherence measures, as well as of extensivity properties for multiqubit systems.

## 2 Relaxation Time Scales

Markovian approximation schemes typically yield exponential approach to the limiting values of the density matrix elements for large times. For the two-state system, this defines the thermalization time scales $`T_1`$ and $`T_2`$, associated, respectively, with the approach by the diagonal (thermalization) and off-diagonal (dephasing, decoherence) density-matrix elements to their limiting values; see (2,3). More generally, for large times we expect

$$\rho _{nn}(t)\rho _{nn}(\mathrm{})e^{t/T_{nn}},$$
(4)
$$\rho _{nm}(t)e^{t/T_{nm}}(nm).$$
(5)
The shortest time among $`T_{nn}`$ is often identified as $`T_1`$. Similarly, $`T_2`$ can be defined as the shortest time among $`T_{nm}`$. These definitions yield the characteristic times of thermalization and decoherence.

For decoherence and thermalization times, the following inequality commonly holds, $`T_2T_1`$, though this relation usually does not apply within Markovian approximations. Therefore, the decoherence time is a more crucial parameter for quantum computing considerations. The time scale $`T_2`$ is compared to the “clock” times of quantum control, i.e., the quantum gate functions, $`T_g`$, in order to ensure the fault-tolerant error correction criterion $`T_g/T_2O\left(10^4\right)`$.

The disadvantages of this type of analysis are that the exponential behavior of the density matrix elements in the energy basis is applicable only for large times, whereas for quantum computing applications, the short-time behavior is usually relevant. Moreover, while the energy basis is natural for large times, the choice of the preferred basis is not obvious for short and intermediate times. Therefore, the time scales $`T_1`$ and $`T_2`$ have limited applicability in evaluating quantum computing error correction criteria. Their obvious advantage is in that of all the measures discussed in this article, they are the only experimentally observable time scales, as long as no multi-qubit quantum computer was built.

## 3 Quantum Entropy

An alternative approach is to calculate the entropy of the system,

$$S(t)=\mathrm{Tr}\left(\rho \mathrm{ln}\rho \right),$$
(6)
or the idempotency defect, called also the first order entropy,

$$s(t)=1\mathrm{Tr}\left(\rho ^2\right).$$
(7)
Both expressions are basis independent, have a minimum at pure states and effectively describe the degree of the state’s “purity.” Any deviation from the pure state leads to the deviation from the minimal values, 0, for both measures,

$$S_{\mathrm{pure}\mathrm{state}}(t)=s_{\mathrm{pure}\mathrm{state}}(t)=0.$$
(8)
Let us consider a simple example of a two-level system in the excited state $`|1`$ at $`t=0`$, which decays to a ground state $`|0`$ via the interaction with a reservoir at zero temperature $`T=0`$, e.g., the spontaneous decay of an atom in vacuum due to the electromagnetic field. Except for very short times, the dynamics of the system is well described by the following density matrix,

$$\rho _{11}(t)=e^{\mathrm{\Gamma }t},\rho _{00}(t)=1e^{\mathrm{\Gamma }t},$$
(9)
$$\rho _{01}(t)=\rho _{10}(t)=\rho _{01}(0)=\rho _{10}(0)=0,$$
(10)
where $`\mathrm{\Gamma }`$ is the rate of the spontaneous decay.

In Figure 1, we plot the two entropy measures of decoherence as functions of time, for $`\mathrm{\Gamma }=1`$. Both curves illustrate that these measures determine deviations from “purity,” but are not sensitive to deviations from any particular pure (or mixed) state. It is likely that entropy measures are useful in situations when the system has evolved little from a particular initial pure state under its own dynamics and environmental influences. Entropy deviations can thus be used to quantify degree of decoherence/relaxation for short times, when the system is still sufficiently far from any but the ideal pure state (corresponding to evolution under $`H_S`$ only).

One can derive the short-time perturbative expansion for $`s(t)`$. Let $`R(t)`$ denote the density matrix of the system plus environment, and, for definiteness, assume that the system is initially in the pure state $`|\psi `$, unentangled with the environmental bath ($`B`$) of modes which are described by the density matrix $`\theta `$. Then,

$$\rho (t)=\mathrm{Tr}_BR(t),$$
(11)
$$R(t)=e^{iHt}R(0)e^{iHt},$$
(12)
$$R(0)=\left(|\psi \psi |\right)\theta ,$$
(13)
$$H=H_S+H_B+V,$$
(14)
where $`H`$ is the total Hamiltonian, $`H_S`$ is the Hamiltonian of the quantum system, $`H_B`$ is the Hamiltonian of the environmental bath, $`V`$ is the interaction Hamiltonian. Here we use the units $`\mathrm{}=1`$, and we omit the direct product symbol in what follows. We get the expansion of the form

$$s(t)=\left(t/\tau _s\right)^2+o(t^2),$$
(15)
$$1/(2\tau _s^2)=\left(V_B\right)^2_S+\left(V_S\right)^2_BV^2_S_B\left(V_S_B\right)^2,$$
(16)
where $`\mathrm{}_B`$, $`\mathrm{}_S`$ denote averaging with respect to $`\theta `$ and $`\rho (0)`$, respectively. Here, as usual, average of an operator stands for the trace of its product with the density matrix. Obviously, $`\mathrm{}_S_B=\mathrm{}_B_S`$. The expression (16) is only well defined when all the traces yield final results, which should be usually the case for finite-temperature thermal initial bath density matrix $`\theta `$, or for projection-operator $`\theta `$. More sophisticated short-time approximations have been proposed; see below.

For an instructive example, let us consider next a rather general model of the two-level system interacting with a boson-mode reservoir. As usual, to evaluate the density operator dynamics, we have to use some approximations. For short time scales, we apply the recently developed short-time approximation, rather than the straightforward perturbative expansion (15). The Hamiltonian of the system has the form,

$$H=H_S+H_B+V=\frac{\mathrm{\Omega }}{2}\sigma _z+\underset{k}{}\omega _ka_k^{}a_k+\sigma _x\underset{k}{}(g_ka_k^{}+g_k^{}a_k).$$
(17)
Here $`H_S=(\mathrm{\Omega }/2)\sigma _z`$ is the Hamiltonian of the quantum system, $`H_B=\underset{k}{}\omega _ka_k^{}a_k`$ is the Hamiltonian of the bath modes, and the remaining term, $`V`$, is the interaction Hamiltonian; $`a_k,a_k^{}`$ are the boson annihilation and creation operators; $`\sigma _i(i=x,y,z)`$ are the Pauli matrices; $`\mathrm{\Omega }>0`$ is the energy gap. The eigenstates of $`\sigma _x`$ will be denoted by

$$\sigma _x|\pm =\pm |\pm ,$$
(18)
where $`|\pm =\left(|0\pm |1\right)/\sqrt{2}`$, and $`|0=,`$ $`|1=`$ are the ground and excited states respectively.

Now, to obtain the short time dynamics of the system, one can use the approximation,

$$\rho _{mn}(t)=\underset{\genfrac{}{}{0pt}{}{p,q=0,1}{\mu ,\nu =\pm 1}}{}\{e^{i(E_q+E_nE_pE_m)t/2}m|\mu \mu |pq|\nu \nu |n\rho _{pq}(0)e^{B^2(t)(\eta _\mu \eta _\nu )^2/4+iC(t)(\eta _\mu ^2\eta _\nu ^2)}\},$$
(19)
$$B^2(t)8\underset{k}{}\frac{\left|g_k\right|^2}{\omega _k^2}\mathrm{sin}^2\frac{\omega _kt}{2}\mathrm{coth}\frac{\beta \omega _k}{2},$$
(20)
$$C(t)\underset{k}{}\frac{\left|g_k\right|^2}{\omega _k^2}(\omega _kt\mathrm{sin}\omega _kt).$$
(21)
Here the Roman-labeled states, $`|i`$, are the eigenstates of $`H_S`$ corresponding to the eigenvalues $`E_i=(1)^{(i+1)}\mathrm{\Omega }/2`$, with $`i=m,n,p,q=0,1`$. The Greek-labeled states, $`|\zeta `$, are the $`\pm `$ eigenstates of $`\sigma _x`$ in (18), with eigenvalues $`\eta _\zeta =\zeta `$, where $`\zeta =\mu ,\nu =\pm 1`$. Evaluation of (19) yields the following expressions,

$$\rho _{11}(t)=\frac{1}{2}\left[1+e^{B^2(t)}\right]\rho _{11}(0)+\frac{1}{2}\left[1e^{B^2(t)}\right]\rho _{00}(0),$$
(22)
$$\rho _{10}(t)=\frac{1}{2}e^{i\mathrm{\Omega }t}\left[1+e^{B^2(t)}\right]\rho _{10}(0)+\frac{1}{2}\left[1e^{B^2(t)}\right]\rho _{01}(0).$$
(23)
It transpires that the time-dependence of the density matrix elements within this approximation is not exponential. For estimation of the departure from the initial pure state, we obtain

$$s(t)=1\mathrm{Tr}\left(\rho ^2\right)=\frac{1}{2}\left[1e^{2B^2(t)}\right]\left\{\left[\rho _{11}(0)\rho _{00}(0)\right]^2+4\left|\rho _{01}(0)\right|^2\mathrm{sin}^2[(\mathrm{\Omega }/2)t\gamma _0]\right\},$$
(24)
where $`\rho _{01}=|\rho _{01}|e^{i\gamma _0}`$.

Note that this result depends on the spectral function $`B^2(t)`$, defined in (20). This function is obtained by integration over the bath mode frequencies. When the summation in (20) is converted to integration in the limit of infinite number of the bath modes,

$$B^2(t)=8𝑑\omega N(\omega )|g(\omega )|^2\omega ^2\mathrm{sin}^2\frac{\omega t}{2}\mathrm{coth}\frac{\beta \omega }{2},$$
(25)
where $`N(\omega )`$ is the density of states. In many realistic models of the bath, the density of states increases as a power of $`\omega `$ for small frequencies and has a cutoff at large frequencies (Debye cutoff in the case of a phonon bath). Therefore, approximately setting

$$N(\omega )|g(\omega )|^2\omega ^n\mathrm{exp}\left(\omega /\omega _c\right)$$
(26)
can yield a good qualitative estimate of the relaxation behavior. For a popular case of Ohmic dissipation, $`n=1`$, the time dependence of $`B^2(t)`$ is sketched in Figure 2. One can identify the initial stage of quadratic growth of the spectral function, the intermediate region of logarithmic growth, and the linear large-time behavior.

The result (24) illustrates two common features of the decoherence measures. The first is the explicit dependence on the initial density matrix elements. The second is the time-dependence that involves the spectral frequencies of the system. We note that the spectral function $`B^2(t)`$ is monotonic. However, the expression (24) also contains oscillatory time dependence with the period $`2\pi /\mathrm{\Omega }`$, which obviously reflects the property of the system’s internal dynamics rather than its deviation from a pure state. If the initial density matrix is diagonal, $`\rho _{01}=0`$, then we have $`s(t)=2^1\{1[\rho _{00}(0)\rho _{11}(0)]^2e^{2B^2(t)}\}`$, which has no such oscillations.

## 4 Fidelity

Writing the total Hamiltonian as usual,

$$H=H_S+H_B+V,$$
(27)
let us now define the fidelity,

$$F(t)=\mathrm{Tr}_S\left[\rho _{\mathrm{ideal}}(t)\rho (t)\right],$$
(28)
where the trace is over the system degrees of freedom, and $`\rho _{\mathrm{ideal}}(t)`$ represents the pure-state evolution of the system under the constant $`H_S`$ only, without interaction with the environment ($`V=0`$),

$$\rho _{\mathrm{ideal}}(t)=e^{iH_St}\rho (0)e^{iH_St}.$$
(29)
The fidelity provides a certain measure of decoherence in terms of the difference between the “real,” environmentally influenced, $`\rho (t)`$, evolution and the “free” evolution, $`\rho _{\mathrm{ideal}}(t)`$. It will attain its maximal value, 1, only provided $`\rho (t)=\rho _{\mathrm{ideal}}(t)`$. This property relies on the fact the $`\rho _{\mathrm{ideal}}(t)`$ remains a projection operator (pure state) for all times $`t0`$.

Let us consider the two-level system decaying from the excited to ground state, (9,10). In this case, there is no internal system dynamics,

$$\rho _{\mathrm{ideal}}(t)=\left(\begin{array}{cc}0& 0\\ 0& 1\end{array}\right),$$
(30)
$$\rho (t)=\left(\begin{array}{cc}1e^{\mathrm{\Gamma }t}& 0\\ 0& e^{\mathrm{\Gamma }t}\end{array}\right),$$
(31)
and the fidelity is a monotonic function of time,

$$F(t)=e^{\mathrm{\Gamma }t}.$$
(32)
Note that the requirement that $`\rho _{\mathrm{ideal}}(t)`$ is pure-state (projection operator), excludes any $`T>0`$ thermalized state as the initial system state. For example, let us consider the infinite-temperature initial state of our two level system. We have

$$\rho (0)=\rho _{\mathrm{ideal}}(t)=\left(\begin{array}{cc}1/2& 0\\ 0& 1/2\end{array}\right),$$
(33)
which is not a projection operator. The spontaneuos-decay density matrix is then

$$\rho (t)=\left(\begin{array}{cc}1(e^{\mathrm{\Gamma }t}/2)& 0\\ 0& e^{\mathrm{\Gamma }t}/2\end{array}\right).$$
(34)
The fidelity is constant,

$$F(t)=1/2,$$
(35)
and it does not provide any useful information of the time-dependence of the decay process.

We can derive the short-time perturbative expansion for $`F(t)`$,

$$F(t)=1(t/\tau _F)^2+o(t^2),$$
(36)
$$1/\left(2\tau _F^2\right)=V^2_S_B\left(V_S\right)^2_B,$$
(37)
which should be compared to (16).

Let us now turn to the example of the two-level system in the short-time approximation; see (17), et seq. Coherent evolution of the two-level system due to the Hamiltonian $`H_S`$, is described by

$$\rho _{\mathrm{ideal}}(t)=\left(\begin{array}{cc}\rho _{00}(0)& \rho _{01}(0)e^{i\mathrm{\Omega }t}\\ \rho _{10}(0)e^{i\mathrm{\Omega }t}& \rho _{11}(0)\end{array}\right).$$
(38)
A straightforward calculation gives

$$F(t)=1\frac{1}{2}\left[1e^{B^2(t)}\right]\left\{\left[\rho _{11}(0)\rho _{00}(0)\right]^2+4\left|\rho _{01}(0)\right|^2\mathrm{sin}^2[(\mathrm{\Omega }/2)t\gamma _0]\right\}.$$
(39)
This result should be compared to (24) While not identical, it has similar features, including the system-frequency oscillations.

## 5 Norm of deviation

In this section we propose to use the operator norms  that measure the deviation of the system from the ideal state, to quantify the degree of decoherence. Such measures do not require the initial density matrix to be pure-state. We define the deviation according to

$$\sigma (t)\rho (t)\rho _{\mathrm{ideal}}(t).$$
(40)
We can use, for instance, the eigenvalue norm,

$$\sigma _\lambda =\underset{i}{\mathrm{max}}\left|\lambda _i\right|,$$
(41)
or the trace norm,

$$\sigma _{\mathrm{Tr}}=\underset{i}{}\left|\lambda _i\right|,$$
(42)
etc., where $`\lambda _i`$ are the eigenvalues of the deviation operator, (40).

For more precise definitions, let us consider an arbitrary linear operator $`A`$. One of the possible ways to define the norm of $`A`$ is

$$A=\underset{\phi 0}{sup}\left[\frac{\phi |A^{}A|\phi }{\phi |\phi }\right]^{1/2}.$$
(43)
Since density operators are bounded, their norms, as well the norm of the deviation, can be always evaluated. Furthermore, since the density operators are Hermitean, this definition obviously reduces to the eigenvalue norm (41). We also note that $`A=0`$ implies that $`A=0`$.

The calculation of these norms is sometimes simplified by the observation that $`\sigma (t)`$ is traceless. Specifically, for two-level systems, we get

$$\sigma _\lambda =\sqrt{\left|\sigma _{00}\right|^2+\left|\sigma _{01}\right|^2}=\frac{1}{2}\sigma _{\mathrm{Tr}}.$$
(44)
Therefore, for tow-state systems, we will only consider the eigenvalue norm. For our example of the two-level system undergoing spontaneous decay, the norm is

$$\sigma _\lambda =1e^{\mathrm{\Gamma }t}.$$
(45)
Thus, in this case $`\sigma _\lambda =1F(t)`$.

Next, consider the two-level system coupled to a bath of modes, in the short-time approximation; see (17), et seq. The coherent (ideal) evolution of the system due to the Hamiltonian $`H_S`$, is described by (38). One can then obtain the result

$$\sigma (t)_\lambda =\frac{1}{2}\left[1e^{B^2(t)}\right]\left\{\left[\rho _{11}(0)\rho _{00}(0)\right]^2+4\left|\rho _{01}(0)\right|^2\mathrm{sin}^2[(\mathrm{\Omega }/2)t\gamma _0]\right\}^{1/2},$$
(46)
which should be compared to (24) and (39). At $`t=0`$, the value of the norm is equal to 0, and then it increases to positive values, with superimposed modulation at the system’s energy-gap frequency.

## 6 Arbitrary Initial States, Multiqubit Systems

The measures considered in the preceding sections quantify decoherence of a system provided its initial state is given. However, this is not always the case. Usually, it will be necessary to obtain an upper-bound estimate of decoherence for an arbitrary initial state. For example, in quantum teleportation schemes, the quantum state to be teleported is not known. In quantum computing, the ideal state of a quantum register is theoretically specified for each step of a quantum algorithm. But from the practical point of view, the bookkeeping becomes intractable even for few-gate algorithms. Furthermore, even the preparation of the initial state can introduce noise.

To characterize decoherence for an arbitrary initial state, pure or mixed, we propose to use the maximal norm, $`D`$, which is determined as an operator norm maximized over all initial density matrices. For instance, we can define

$$D(t)=\underset{\rho (0)}{sup}\left(\sigma (t,\rho (0))_\lambda \right).$$
(47)
For the two-level system coupled to a bosonic bath, with the dynamics described by the Hamiltonian (17), the expression of the maximal norm is elegant and compact,

$$D(t)=\frac{1}{2}\left[1e^{B^2(t)}\right].$$
(48)
The result is monotonic and contains no oscillations due to the internal system dynamics, as shown in Figure 3.

In principle, the calculation of the maximal norm for a large-scale multiqubit system should be formidable task, since it implies maximization over an exponentially large (in the number of qubits) set of coefficients of the initial density matrix. However, for specific applications, we can use approximate upper bounds calculated by evaluating norms for small subsystems. Consider a multiqubit system $`S`$ consisting of two separate unentangled subsystems $`S_2`$ and $`S_2`$, at time $`t`$, with decoherence norms $`D_1`$ and $`D_2`$, respectively. Let us denote the density matrix of the full system and its deviation as $`\rho `$ and $`\sigma `$, respectively, and use the same notation with indices 1 and 2 for the two subsystems. For brevity, we use the superscript $`(i)`$ to denote the “ideal” density matrices. The overall norm $`D(t)`$ can then be written as

$$D=\underset{\rho (0)}{sup}\left(\sigma _\lambda \right)=\underset{\rho (0)}{sup}\left(\rho \rho ^{(i)}_\lambda \right)=\underset{\rho (0)}{sup}\left(\rho _1\rho _2\rho _1^{(i)}\rho _2^{(i)}_\lambda \right)=\underset{\rho (0)}{sup}\left(\sigma _1\rho _2+\rho _1^{(i)}\sigma _2_\lambda \right)$$
(49)
and estimated by using the following sequence of inequalities,

$$D=\underset{\rho (0)}{sup}\left(\sigma _1\rho _2+\rho _1^{(i)}\sigma _2_\lambda \right)\underset{\rho (0)}{sup}\left(\sigma _1\rho _2_\lambda \right)+\underset{\rho (0)}{sup}\left(\rho _1^{(i)}\sigma _2_\lambda \right),$$
(50)
$$\underset{\rho (0)}{sup}\left(\sigma _1\rho _2_\lambda \right)+\underset{\rho (0)}{sup}\left(\rho _1^{(i)}\sigma _2_\lambda \right)\underset{\rho _1(0)}{sup}\left(\sigma _1_\lambda \right)+\underset{\rho _2(0)}{sup}\left(\sigma _2_\lambda \right)=D_1+D_2.$$
(51)
The inequality $`DD_1+D_2`$ is, of course, approximate, because we have assumed that the interaction with the bath, and with each other, left the subsystems unentangled at time $`t`$. However, it provides an indication that, perhaps with a smart choice of a decomposition into subsystems which are initially not significantly entangled, the maximal norm can be approximately considered an extensive quantity, linear in the number of qubits, at least for short times. It is expected that for larger times, the relaxation process rates are the additive quantities growing linearly with the number of qubits, as long as no quantum error correction is involved.

In conclusion, we have considered several approaches to quantify decoherence: relaxation times, entropy and fidelity measures, and norms of deviation. The latter measures offer certain advantages, and we defined the maximal measure that is not dependent on the initial state and, at least for short times, is approximately extensive in the number of qubits.

This research was supported by the National Security Agency and Advanced Research and Development Activity under Army Research Office contract DAAD-19-02-1-0035, and by the National Science Foundation, grants DMR-0121146 and ECS-0102500.


text:
# Threshold and high-frequency behavior of dipole-bound anion photodetachment

## Abstract

An explicit analytic description is given for dipole-bound anion (DBA) as an excess electron bound to the molecular neutral due to its dipole moment. The calculated DBA photodetachment cross-section displays $`\omega ^2`$ behavior for large $`\omega `$, in complete accordance with the experimental data \[Bailey et al., J. Chem. Phys 104, 6976 (1996)\]. At the threshold the photodetachment cross-section displays the Gailitis–Damburg oscillations.

Considerable attention is payed presently to so-called dipole-bound anions (DBA), i. e. molecular negative ions in which the excess electron is bound to the molecular neutral (MN) due to its dipole moment 01Compton-Hammer . Such structures play important role in various physical, chemical and biological processes 91Sonntag .

As early as in 1947 Fermi and Teller 47Fermi-Teller  in their analysis of meson capture by hydrogen atoms noted that a fixed point dipole $`d>1.625`$ D can bind an electron to an infinitely large number of bound states. A number of subsequent studies taking into account the finite dipole effects 67Levy-Leblond , presence of a short-range repulsive core potential 67Crawford , rotational excitation Garrett , polarization and quadrupolar interaction (see Ref. 98Abdoul-Desfrancois  and references wherein) yield the minimum dipole moment 2–2.5 D required to form DBAs of common molecules 01Compton-Hammer ; 94Desfrancois-Abdoul-Khelifa-Schermann .

DBAs for experimental studies are created mainly by free electron attachment under high pressure nozzle expansion conditions 97Hendricks-deClercq-Lyapustina-Bowen ; 98Han-Kim-Song-Kim ; 00Lee-Arnold-Eaton-Bowen ; 02Gutowski-Hall-Adamowicz-Hendricks-deClercq-Lyapustina-Nilles-Xu-Bowen  and by charge transfer from Rydberg atoms 94Desfrancois-Abdoul-Khelifa-Schermann ; 96Compton-Carman-Desfrancois-Abdoul-Schermann-Hendricks-Lyapustina-Bowen . The created DBAs are investigated, e. g., by photoelectron spectroscopy 97Hendricks-deClercq-Lyapustina-Bowen ; 98Han-Kim-Song-Kim ; 00Lee-Arnold-Eaton-Bowen ; 02Gutowski-Hall-Adamowicz-Hendricks-deClercq-Lyapustina-Nilles-Xu-Bowen ; 96Compton-Carman-Desfrancois-Abdoul-Schermann-Hendricks-Lyapustina-Bowen ; 96Bailey-Dessent-Johnson-Bowen .

Large-scale ab initio calculations (see, for instance, 02Gutowski-Hall-Adamowicz-Hendricks-deClercq-Lyapustina-Nilles-Xu-Bowen ; 98Gutowski-Jordan-Skurski ; 02Peterson-Gutowski ; 02Sawicka-Skurski  and references therein) of DBA structure studied the effects of correlation, orbital relaxation, dispersion and charge-transfer interaction. However, despite the increasing accuracy of such many-electron calculations, simplified one-electron local model potentials still have been proving their efficiency and suitability for large-scale computer simulations, as well as more analytical theories (01Wang-Jordan  and references wherein).

In this Letter we use simple model which considers DBA as an electron moving in a point dipole potential. The developed below simple analytic theory allows to explain some features of frequency-dependent DBA photodetachment. While the most of experimental photoelectron spectra are recorded at a constant photon frequency $`\omega `$, the Reference 96Bailey-Dessent-Johnson-Bowen  reports the photodetachment rate $`\omega ^2`$. Such a behavior is different from the photodetachment cross-section $`\omega ^{7/2}`$ in atoms 00Amusia-Avdonina-Drukarev-Manson-Pratt  and $`\omega ^{3/2}`$ in atomic negative ions 78Demkov-Ostrovsky , and can be easily explained using the proposed analytical technique. Our model also predicts oscillatory behavior of the cross-section near the threshold. Such oscillations were predicted for electron scattered on hydrogen atom 63Gailitis-Dambourg-JETP  and two-photon photodetachment of hydrogen anion with excitation of the residual atom 91Liu-Du-Starace . The oscillations (as well as the linear Stark effect) are due to constant dipole moment of excited states of nonrelativistic hydrogen atom. Similar oscillations for electron scattering on polar molecules are discussed in 77Fabrikant .

We consider the MN to be a symmetric top whose rotational state is determined by its angular momentum $`j`$ with the projection $`j_\zeta `$ onto the molecule-fixed $`\zeta `$-axis directed along the MN dipole moment $`𝐝`$ which is considered to be a point one. We also assume that MN remains in one of its vibrational states. The Hamiltonian of the excess electron moving in the field of the rotating MN is

$`\widehat{H}`$ $`=`$ $`\widehat{H}_{\text{rot}}+T_\text{e}+V(r,\mathrm{cos}\vartheta )=b_\xi \widehat{j^2}+(b_\xi b_\zeta )\widehat{j_\zeta }`$ (1)
$`+`$ $`{\displaystyle \frac{\mathrm{}^2}{2m_\text{e}r^2}}{\displaystyle \frac{\mathrm{d}}{\mathrm{d}r}}\left(r^2{\displaystyle \frac{\mathrm{d}}{\mathrm{d}r}}\right)+{\displaystyle \frac{\mathrm{}^2\widehat{𝐥^2}}{2m_\text{e}r^2}}{\displaystyle \frac{\beta \mathrm{cos}\vartheta }{r^2}},`$
where $`𝐥`$ is the electron orbital momentum, $`b_\xi `$ and $`b_\zeta `$ are the MN rotational constants, $`𝐫`$ is the electron radius-vector whose direction is determined by the spherical angles $`(\vartheta ,\phi )`$ in the molecule-fixed frame. Dimensionless dipole moment $`\beta =2m_\text{e}|e|d/\mathrm{}^2=0.786d`$(D), $`e`$ and $`m_\text{e}`$ being the electron charge and mass.

The solution of Schrödinger equation with the Hamiltonan (1) can be found as a sum over the channels corresponding to different MN states:

$$\mathrm{\Psi }=\underset{j}{}R_j(r)\mathrm{\Phi }_j,$$
(2)
where the angular functions $`\mathrm{\Phi }_j`$ depend on $`\vartheta `$, $`\phi `$ and on the MN coordinates. There are two limiting cases when the Schrödinger equation with the Hamiltonian (1) is separable. The first case, Born–Oppenheimer approximation (BOA), takes place when the MN rotation is slow compared to the electron motion. Quantitatively, the difference between the energy levels of the MN states with neighboring $`j`$ values in BOA is small compared with the difference between the excess electron levels. The opposite limiting case, inverse Born–Oppenheimer approximation (IBOA) is fulfilled when the electron motion can be considered to be slow compared to the MN rotation. Thus in IBOA only one term remains in (2) corresponding to the conserving MN angular moment $`j`$; such wavefunctions were used in rotationally adiabatic theory of rotational autodetachment of DBA 88Clary .

The procedure of the separation of variables is given in detail in 92Zon ; 94Watson  (BOA) and 95-97Zon  (IBOA). In both cases the expression (2) is effectively reduced to a single-channel radial function multiplied by the appropriate angular function. The latter has more simple form in BOA case, so all the following results (which are not sensitive to the angular dependence of the electron wavefunction) will be formulated for BOA case.

The BOA angular functions $`𝒵𝒵_{\lambda \eta }`$ satisfy the equation

$$(\widehat{𝐥^2}+\beta \mathrm{cos}\vartheta )𝒵_{\lambda \eta }=\eta 𝒵_{\lambda \eta }$$
(3)
and can be decomposed over the familiar spherical harmonics:

$$𝒵_{\lambda \eta }(\vartheta ,\phi )=\underset{l}{}a_{\eta l}^{(\lambda )}Y_{l\lambda }(\vartheta ,\phi ).$$

Here the $`\zeta `$-projection $`\lambda `$ of the electron orbital momentum is conserved due the axial symmetry. This non-spheric symmetry results in $`l`$-mixing taken into account by the coefficients $`a_{\eta l}^{(\lambda )}`$. Together with these coefficients, $`𝒵_{\lambda \eta }`$ depend on the eigenvalue $`\eta `$ of the operator (3), and $`\eta l(l+1)`$, $`l=0,1,\mathrm{}`$ for $`d0`$. This three-diagonal eigenvalue problem was studied in 92Zon ; 94Watson  for application to Rydberg states in polar molecules. The functions $`𝒵`$ were used as early as in Debye’s works on the Stark effect on polar molecules 29Debye . The same angular functions were used in analysis of the critical binding dipole moment in DBA 67Levy-Leblond  without studying the radial functions; for other references on usage of $`𝒵`$ functions see 92Zon .

The radial functions satisfy

$$\frac{1}{r^2}\frac{\mathrm{d}}{\mathrm{d}r}\left(r^2\frac{\mathrm{d}R}{\mathrm{d}r}\right)\frac{\eta }{r^2}R+\frac{2m_\text{e}E}{\mathrm{}^2}R=0.$$
(4)
The solutions of the Eq. (4) for binding states ($`E=\mathrm{}^2\varkappa ^2/(2m_\text{e})<0`$) are McDonald functions (since they go to zero when $`r\mathrm{}`$):

$$R(r)=\frac{1}{\sqrt{r}}K_\rho (\varkappa r),\rho =\sqrt{\eta +1/4}.$$

For real $`\rho `$ these functions diverge at $`r0`$:

$`K_\rho (\varkappa r)(\varkappa r)^\rho ,r0,`$ (5)
so the existence (or absence) of binding electron states for $`\eta >1/4`$ is determined by the behavior of the MN potential at small $`r`$.

If we consider only the binding due to the MN dipole moment, then these states arise for $`\eta <1/4`$ when $`\rho `$ is imaginary (it is easy to see that $`\eta =1/4`$ corresponds to the above cited critical value $`d=1.625`$ D). Applying a formula similar to (5) for imaginary $`\rho `$ we see that the functions $`R(r)`$ oscillate for $`r0`$ according to (5) and $`R(r)\mathrm{exp}(\varkappa r)`$ when $`r\mathrm{}`$. Assuming $`s=\mathrm{i}|\rho |`$ the normalized radial wavefunctions are

$`R_{\varkappa s}(r)`$ $`=`$ $`\left({\displaystyle \frac{2\mathrm{sinh}\pi s}{\pi s}}\right)^{1/2}{\displaystyle \frac{\varkappa }{\sqrt{r}}}K_{\mathrm{i}s}(\varkappa r),`$
$`s`$ $`=`$ $`\sqrt{|\eta |1/4},\eta <1/4.`$ (6)
Oscillating behavior of wavefunctions (Threshold and high-frequency behavior of dipole-bound anion photodetachment) make them different significantly from the wavefunctions of an electron in $`\delta `$-potential. Interestingly, the functions (Threshold and high-frequency behavior of dipole-bound anion photodetachment) satisfy all the necessary boundary conditions for all $`E`$. In other words, a *continuous spectrum of bound states* arises in the field of a point dipole with $`\eta <1/4`$. In this sense it is an unique case in quantum mechanics (excluding more trivial cases, e. g., quasicontinuous spectrum of bound states of an electron in a macroscopic potential box). The “falling to the center” (see the detailed comments in LL ) consists in that the energies of the bound states are not limited from below and the wavefunctions corresponding to different energies are not orthogonal.

Of course, this continuous spectrum of bound states is interesting only from the mathematical point of view, and connected with the fact that the Sturm–Liouville problem (4) has a singularity at $`r=0`$. Physically, one should regularize the point dipole potential at small $`r`$. It can be achieved, for instance, by considering the MN as an extended dipole 67Levy-Leblond , taking into account some short-range repulsive core potential 67Crawford ; 01Wang-Jordan . We use the simplest regularization model of the nonpenetrating core. The boundary condition in this model reads as $`R_{\varkappa \rho }(r_0)=0`$ at some characteristic value of the MN radius $`r_0`$. For $`\varkappa r_01`$ we can use the formula like (5):

$`K_{\mathrm{i}s}(\varkappa r){\displaystyle \frac{\mathrm{i}}{2s}}\left[\mathrm{\Gamma }(1\mathrm{i}s)\left({\displaystyle \frac{\varkappa r}{2}}\right)^{\mathrm{i}s}\mathrm{\Gamma }(1+\mathrm{i}s)\left({\displaystyle \frac{\varkappa r}{2}}\right)^{\mathrm{i}s}\right]`$
$`={\displaystyle \frac{1}{s}}Im\left[\mathrm{\Gamma }(1+\mathrm{i}s)\left({\displaystyle \frac{\varkappa r}{2}}\right)^{\mathrm{i}s}\right]`$
and obtain the electron energy spectrum:

$`\mathrm{sin}\left[s\mathrm{ln}(\varkappa r_0/2)\mathrm{arg}\mathrm{\Gamma }(1+\mathrm{i}s)\right]=0,`$
$`E_{\lambda \eta n}={\displaystyle \frac{2\mathrm{}^2}{m_\text{e}r_0^2}}\mathrm{exp}\left\{{\displaystyle \frac{2\pi n}{s}}+{\displaystyle \frac{1}{s}}\mathrm{arg}\mathrm{\Gamma }(1+\mathrm{i}s)\right\},`$ (7)
where $`n=1,2,\mathrm{}`$ is the “principal” quantum number and the dependence on $`\eta `$ and $`\lambda `$ is included through $`s`$. Note that a formula similar to (7) describes the spectrum of excited states of an electron in the finite-size dipole field 78Drukarev . The expression (7) should be applied carefully to low-excited DBA states; in the below calculation of photodetachment rate we do not use this formula.

For free electron states $`E=\mathrm{}^2k^2/(2m_\text{e})>0`$ and the radial functions are expressed in terms of the Bessel functions whose order $`\rho `$ may be either real or imaginary:

$`R_{k,s}(r)`$ $`=`$ $`{\displaystyle \frac{1}{2\sqrt{r}}}[J_{\mathrm{i}s}(kr)+J_{\mathrm{i}s}(kr)],\eta <1/4,`$
$`R_{k,\rho }(r)`$ $`=`$ $`{\displaystyle \frac{1}{\sqrt{r}}}J_\rho (kr),\eta >1/4.`$ (8)
Figure 1 shows the polar directional patterns of $`|𝒵_{\lambda \eta }|^2`$ for $`\sigma `$-states with $`\eta <1/4`$ at different dipole moment values. Qualitatively, these patterns resemble those obtained by ab initio calculations (see, e. g., 02Gutowski-Hall-Adamowicz-Hendricks-deClercq-Lyapustina-Nilles-Xu-Bowen ). The same patterns for $`\pi `$-states with $`\eta >1/4`$ are given in Fig. 2

The cross-section of the photodetachment in dipole approximation is

$$\mathrm{d}\sigma _\epsilon (\varkappa \lambda \eta ;\omega )=\frac{\alpha m_\text{e}k\omega }{2\pi \mathrm{}}\left|\mathrm{\Psi }_{\varkappa \lambda \eta }|r_\epsilon |\mathrm{\Psi }_𝐤^{()}\right|^2d\mathrm{\Omega }_𝐤.$$

Here $`\alpha =e^2/\mathrm{}c1/137`$, $`\omega `$ is the light field frequency, $`r_\epsilon `$ is projection of the electron coordinate onto the field polarization, $`\mathrm{\Psi }_{\varkappa \lambda \eta }`$ is the wavefunction of the initial electron state. The wavefunction $`\mathrm{\Psi }_𝐤^{()}`$ of the final state has the converging wave asymptotics. Its angular part can be constructed using the technique developed in 92Zon  for BOA and in 95-97Zon  for IBOA. The frequency dependence of $`\mathrm{d}\sigma _\epsilon (\varkappa \lambda \eta ;\omega )`$ is determined only by the squared radial integral $`Q`$ between the functions (Threshold and high-frequency behavior of dipole-bound anion photodetachment) and (Threshold and high-frequency behavior of dipole-bound anion photodetachment)

$$Q\{\begin{array}{cc}(k/\varkappa )^\rho ^{}{}_{2}{}^{}F_{1}^{}(3/2+\rho ^{}/2\mathrm{i}s/2,3/2+\rho ^{}/2+\mathrm{i}s/2;1+\rho ^{};k^2/\varkappa ^2),\hfill & \eta ^{}>1/4\hfill \\ (k/\varkappa )^{\mathrm{i}s^{}}{}_{2}{}^{}F_{1}^{}(3/2+\mathrm{i}(ss^{})/2,3/2+\mathrm{i}(s+s^{})/2;1+s^{};k^2/\varkappa ^2)+(ss^{}),\hfill & \eta ^{}>1/4\hfill \end{array},$$
(9)
where $`k^2/\varkappa ^2=\mathrm{}\omega /|E|1`$ and the Eq. 7.7(31) in HTF  to rewrite the radial integrals in terms of Gaussian hypergeometric functions. Depending on the relative energy of the MN rotation (i. e., BOA or IBOA), the parameters $`s`$ and $`\rho ^{}`$ ($`s^{}`$) depend on the dipole moment as well as on $`\lambda `$, $`\eta `$ and the MN rotational quantum numbers. The final $`\rho ^{}`$ ($`s^{}`$) depends also on the radiation polarization $`\epsilon `$.

The full cross section $`\sigma _\epsilon (\varkappa \lambda \eta ;\omega )`$ is the sum over the channels with different $`\eta ^{}`$, similarly to the sum over the channels with different orbital momentum $`l`$ in spherically symmetric case. The high-frequency limit $`k^2/\varkappa ^2\mathrm{}`$ can be obtained from (9) using the asymptotics of the hypergeometric functions given in HTF , Eq. 2.1(17):

$`\sigma (\omega )\omega ^2,\mathrm{}\omega |E|.`$ (10)
The dependence (10) is common for both perpendicular and parallel ($`\epsilon =x`$ or $`\epsilon =z`$) polarization of the radiation as well as for all channels with $`\eta >1/4`$ and $`\eta <1/4`$. This dependence differs from photodetachment cross section in $`s`$-states of atomic negative ions ($`\sigma (\omega )\omega ^{3/2}`$) but agrees with the experimental data 96Bailey-Dessent-Johnson-Bowen  for DBA. The difference from the zero-range potential model is due to the $`1/\sqrt{r}`$ behavior of the wavefunctions (Threshold and high-frequency behavior of dipole-bound anion photodetachment) in the small $`r`$ domain that is different form the behavior $`1/r`$ of the wavefunctions in the zero-range potential. The $`\omega ^2`$ behavior of $`\sigma (\omega )`$ holds also for the non-penetrating core model (7) provided the de Broglie wavelength of the excess electron is larger than the effective core radius: $`k\sqrt{2m_\text{e}\omega /\mathrm{}}1/r_0`$. Assuming $`r_01`$ Å, the photon frequencies $`3`$ eV used in Ref. 96Bailey-Dessent-Johnson-Bowen  obey this condition. Actually, for much higher frequencies the ionization of the inner electronic shells becomes more probable than the detachment of the dipole-bound electron.

From the Eq. (9) one can also extract the behavior of the photodetachment cross-section at the threshold $`k^2/\varkappa ^20`$. Note that the factor $`(k/\varkappa )^\rho ^{}`$ (9) suppresses the contribution of the $`\eta ^{}>1/4`$ channels at the threshold, and the main contribution is given by the $`\eta ^{}<1/4`$ channels. This fact has simple physical explanation. For $`\eta ^{}>1/4`$, the centrifugal repulsion of the electron exceeds its attraction by the dipole in the $`r0`$ domain where the radial wavefunction is localized. Thus the radial wavefunction is small in $`r0`$ domain because the electron with $`k0`$ cannot penetrate under the barrier. From the other hand, the barrier is absent for $`\eta ^{}<1/4`$ so that the radial function does not disappear in $`r0`$ domain and the contribution of the corresponding channels remains finite at $`k0`$. So we obtain

$$\sigma _{x,z}^{(\eta ^{})}(\varkappa \lambda \eta ;\omega )\mathrm{cos}^2\left[s^{}\mathrm{ln}(k/\varkappa )+\psi _{ss^{}}\right],$$
(11)
where the phase $`\psi _{ss^{}}`$ does not depend on $`k`$. The result (11) differs significantly from the power Wigner law of the threshold photoeffect cross-section but it is similar to the threshold behavior of reactions involving the excited hydrogen atom 63Gailitis-Dambourg-JETP ; 91Liu-Du-Starace . Note also that the dependence (11) cannot be obtained in Born approximation when the dipole influence on the free electron motion is neglected.

Figure 3 shows the threshold behavior of the photodetachment cross-section $`\sigma _z`$ when the radiation is polarized along the dipole direction. For the perpendicular polarization, the cross-section tends to zero since for $`|\lambda |>0`$ one has $`\eta >1/4`$ (the first value $`\eta <1/4`$ arises for $`\lambda =\pm 1`$ at $`d9.646`$ D). The cross-sections are given in relative units, their absolute values depend on the approximation (BOA or IBOA) used for the radial functions. It is seen that the cross-section is non-monotonic function of $`\mathrm{}\omega /|E|`$ near the threshold.

We express our gratitude to R. Compton, pointed out the problem considered here, to D. Dorofeev, H. Helm I. Kiyan, and S. I. Marmo for helpful discussion. This work was partially supported by CRDF & Russian Ministry of Education (award VZ 010-0).


text:
# References

On the notion of a differential operator in noncommutative geometry

G. Sardanashvily

Department of Theoretical Physics, Moscow State University, 117234 Moscow, Russia

E-mail: sard@grav.phys.msu.su

URL: http://webcenter.ru/$``$sardan/

Abstract. The algebraic notion of a differential operator on a module over a commutative ring is not extended to a module over a noncommutative ring.

Let $`𝒦`$ be a commutative ring and $`𝒜`$ a commutative $`𝒦`$-ring. By a module $`P`$ over a commutative ring $`𝒜`$ throughout is meant a central bimodule, i.e., $`ap=pa`$ for all $`pP`$ and $`a𝒜`$. Let $`Q`$ be another $`𝒜`$-module. There are three equivalent definitions of a $`Q`$-valued differential operator on an $`𝒜`$-module $`P`$  (see items (i) – (iii)). None of them is extended to modules over a noncommutative ring. Therefore, a different definition is suggested.

Note that the definition (iii) is based on the notion of jet modules of a commutative ring. These jet modules provide the standard formulation of the Lagrangian formalism on modules over commutative and graded commutative rings . However, the notion of a jet module fails to be extended to a noncommutative ring.

(i) Let $`P`$ and $`Q`$ be modules over a commutative $`𝒦`$-ring $`𝒜`$. The $`𝒦`$-module $`\mathrm{Hom}_𝒦(P,Q)`$ of $`𝒦`$-module homomorphisms $`\varphi :PQ`$ can be endowed with the two $`𝒜`$-module structures

$$(a\varphi )(p):=a\varphi (p),(a\varphi )(p):=\varphi (ap),a𝒜,pP.$$
(1)
For the sake of convenience, we will refer to the second one as the $`𝒜^{}`$-module structure. Let us put

$$\delta _c\varphi =c\varphi c\varphi ,c𝒜.$$
(2)
An element $`\mathrm{\Delta }\mathrm{Hom}_𝒦(P,Q)`$ is called a $`Q`$-valued $`s`$-order differential operator on $`P`$ if

$`\delta _{c_0}\mathrm{}\delta _{c_s}\mathrm{\Delta }=0`$
for any tuple of $`s+1`$ elements $`c_0,\mathrm{},c_s`$ of $`𝒜`$. The set $`\mathrm{Diff}_s(P,Q)`$ of these operators inherits the $`𝒜`$-module structures (1), and $`\mathrm{Diff}_{s1}(P,Q)\mathrm{Diff}_s(P,Q)`$. For instance, zero order differential operators are $`𝒜`$-module homomorphisms of $`P`$ to $`Q`$, i.e., $`\mathrm{Diff}_0(P,Q)=\mathrm{Hom}_𝒜(P,Q)`$. For our purpose, it suffices to consider first order differential operators. A first order differential operator $`\mathrm{\Delta }`$ satisfies the condition

$$\delta _a\delta _b\mathrm{\Delta }(p)=\mathrm{\Delta }(abp)a\mathrm{\Delta }(bp)b\mathrm{\Delta }(ap)+ab\mathrm{\Delta }(p)=0,b,a𝒜.$$
(3)
(ii) One can think of a ring $`𝒜`$ as being an $`𝒜`$-module generated by its unit element $`\mathrm{𝟏}`$. A $`Q`$-valued first order differential operator $`\mathrm{\Delta }`$ on $`𝒜`$ fulfils the relation

$$\mathrm{\Delta }(ab)=a\mathrm{\Delta }(b)+b\mathrm{\Delta }(a)ab\mathrm{\Delta }(\mathrm{𝟏}),a,b𝒜.$$
(4)
It is a $`Q`$-valued derivation of $`𝒜`$ if $`\mathrm{\Delta }(\mathrm{𝟏})=0`$, i.e., the Leibniz rule

$$\mathrm{\Delta }(ab)=a\mathrm{\Delta }(b)+b\mathrm{\Delta }(a),a,b𝒜,$$
(5)
holds. Hence, any first order differential operator on $`𝒜`$ falls into the sum

$`\mathrm{\Delta }(a)=a\mathrm{\Delta }(\mathrm{𝟏})+[\mathrm{\Delta }(a)a\mathrm{\Delta }(\mathrm{𝟏})]`$
of a zero order differential operator $`a\mathrm{\Delta }(\mathrm{𝟏})`$ and a derivation $`\mathrm{\Delta }(a)a\mathrm{\Delta }(\mathrm{𝟏})`$. Note that any zero order differential operator $`\mathrm{\Delta }`$ on $`𝒜`$ is uniquely given by its value $`\mathrm{\Delta }(\mathrm{𝟏})`$. Then, there is the $`𝒜`$-module isomorphism $`\mathrm{Diff}_0(𝒜,Q)=Q`$ via the association

$`Qq\mathrm{\Delta }_q\mathrm{Diff}_0(𝒜,Q),`$
where $`\mathrm{\Delta }_q`$ is defined by the equality $`\mathrm{\Delta }_q(\mathrm{𝟏})=q`$. Let us consider the $`𝒜`$-module morphism

$$h:\mathrm{Diff}_1(𝒜,Q)Q,h(\mathrm{\Delta })=\mathrm{\Delta }(\mathrm{𝟏}).$$
(6)
One can show that any $`Q`$-valued first order differential operator $`\mathrm{\Delta }\mathrm{Diff}_1(P,Q)`$ on $`P`$ uniquely factorizes

$$\mathrm{\Delta }:P\stackrel{𝔣_\mathrm{\Delta }}{}\mathrm{Diff}_1(𝒜,Q)\stackrel{h}{}Q$$
(7)
through the morphism $`h`$ (6) and some homomorphism

$$𝔣_\mathrm{\Delta }:P\mathrm{Diff}_1(𝒜,Q),(𝔣_\mathrm{\Delta }p)(a)=\mathrm{\Delta }(ap),a𝒜,$$
(8)
of the $`𝒜`$-module $`P`$ to the $`𝒜^{}`$-module $`\mathrm{Diff}_1(𝒜,Q)`$. Hence, the assignment $`\mathrm{\Delta }𝔣_\mathrm{\Delta }`$ defines the isomorphism

$$\mathrm{Diff}_1(P,Q)=\mathrm{Hom}_𝒜(P,\mathrm{Diff}_1(𝒜,Q)).$$
(9)
(iii) Given an $`𝒜`$-module $`P`$, let us consider the tensor product $`𝒜_𝒦P`$ over $`𝒦`$. We put

$$\delta ^b(ap)=(ba)pa(bp),pP,a,b𝒜.$$
(10)
Let us denote by $`\mu ^{k+1}`$ the submodule of $`𝒜_𝒦P`$ generated by elements of the type

$`\delta ^{b_0}\mathrm{}\delta ^{b_k}(ap).`$
The $`k`$-order jet module $`𝔍^k(P)`$ of the module $`P`$ is defined as the quotient of the $`𝒦`$-module $`𝒜_𝒦P`$ by $`\mu ^{k+1}`$. We denote its elements $`a_kp`$. In particular, the first order jet module $`𝔍^1(P)`$ consists of elements $`ap`$ modulo the relations

$$\delta ^a\delta ^b(\mathrm{𝟏}p)=\mathrm{𝟏}(abp)a(bp)b(ap)+abp=0.$$
(11)
The $`𝒦`$-module $`𝔍^1(P)`$ is endowed with the following two $`𝒜`$-module structures:

$$b(a_kp):=ba_kp,b(a_kp):=a_k(bp).$$
(12)
There exists the module morphism

$$J^1:Pp\mathrm{𝟏}_1p𝔍^1(P)$$
(13)
of the $`𝒜`$-module $`P`$ to the $`𝒜^{}`$-module $`𝔍^1(P)`$ such that $`𝔍^1(P)`$ seen as an $`𝒜`$-module is generated by elements $`J^1p`$, $`pP`$. Conversely, there is the epimorphism

$$\pi _0^1:𝔍^1(P)a_1papP.$$
(14)
A glance at $`\delta _b`$ (2) and $`\delta ^b`$ (10) shows that the morphism $`J^1`$ (13) is a first order differential operator on $`P`$. As a consequence, any $`Q`$-valued first order differential operator $`\mathrm{\Delta }`$ on $`P`$ uniquely factorizes

$$\mathrm{\Delta }:P\stackrel{J^1}{}𝔍^1(P)\stackrel{𝔣^\mathrm{\Delta }}{}Q$$
(15)
through the morphism $`J^1`$ (13) and some $`𝒜`$-module homomorphism $`𝔣^\mathrm{\Delta }:𝔍^1(P)Q`$. The assignment $`\mathrm{\Delta }𝔣^\mathrm{\Delta }`$ defines the isomorphism

$$\mathrm{Diff}_1(P,Q)=\mathrm{Hom}_𝒜(𝔍^1(P),Q).$$
(16)
Now, let $`𝒜`$ be a noncommutative $`𝒦`$-ring and $`P`$ a $`𝒜`$-bimodule. Let $`𝒵_𝒜`$ be the center of $`𝒜`$ and $`𝒵_P`$ the center of $`P`$ (i.e., $`𝒵_P`$ consists of elements $`pP`$ such that $`ap=pa`$ for all $`a𝒜`$). Let $`Q`$ be another $`𝒜`$-bimodule. The $`𝒦`$-module $`\mathrm{Hom}_𝒦(P,Q)`$ can be provided with the left $`𝒜`$-module structures (1) and the similar right ones. The left $`𝒜`$-module homomorphisms $`\mathrm{\Delta }:PQ`$ obey the conditions $`\delta _c\mathrm{\Delta }=0`$ and, therefore, can be regarded as left $`Q`$-valued zero order differential operators on $`P`$. One can also write the condition (3). However, a problem is that, if $`𝒜`$ is noncommutative, zero order differential operators (e.g., $`Q=P`$ and $`\mathrm{\Delta }=\mathrm{Id}P`$) fail to satisfy this condition.

If $`P=𝒜`$, a $`Q`$-valued zero order differential operator $`\mathrm{\Delta }`$ on $`𝒜`$ takes its value $`\mathrm{\Delta }(\mathrm{𝟏})`$ only in the center $`𝒵_Q`$ of $`Q`$. Therefore, one can rewrite the condition (4) as

$`\mathrm{\Delta }(ab)=a\mathrm{\Delta }(b)+\mathrm{\Delta }(a)bab\mathrm{\Delta }(\mathrm{𝟏}),a,b𝒜.`$
This provides the definition of a $`Q`$-valued first order differential operator $`\mathrm{\Delta }`$ on $`𝒜`$. It is the sum of a $`Q`$-valued derivation $``$ of $`𝒜`$ which obeys the Leibniz rule

$$(ab)=(a)b+ab,a,b𝒜,$$
(17)
and some zero order differential operator. Therefore, we have $`\mathrm{\Delta }(\mathrm{𝟏})𝒵_Q`$. The $`Q`$-valued first order differential operators on $`𝒜`$ make up a left $`𝒵_𝒜`$-module $`\mathrm{Diff}_1(𝒜,Q)`$. Then, one may try to define a $`Q`$-valued first order differential operator on an $`𝒜`$-bimodule $`P`$ as the composition $`\mathrm{\Delta }=h𝔣`$ (7). However, such an operator takes its values only in the center $`𝒵_Q`$ of $`Q`$ since $`\mathrm{\Delta }(p)=(𝔣p)(\mathrm{𝟏})𝒵_Q`$.

The composition (15) fails to provide the definition of a differential operator on a module over a noncommutative ring either. The key point is that the jet module of a noncommutative ring is ill defined. Namely, the projection $`\pi _0^1`$ (14) of the zero element (11) in $`J^1(P)`$ fails to be zero in $`P`$.

Using the fact that derivations of a noncommutative $`𝒦`$-ring $`𝒜`$ with values in an $`𝒜`$-bimodule are well defined, one can suggest the following definition of first order differential operators on modules over a noncommutative rings. Let $`P`$ and $`Q`$ be bimodules over a noncommutative $`𝒦`$-ring $`𝒜`$. A $`𝒦`$-module homomorphism $`\mathrm{\Delta }\mathrm{Hom}_𝒦(P,Q)`$ of $`P`$ to $`Q`$ is said to be a $`Q`$-valued first order differential operator on $`P`$ if it obeys the condition

$$\mathrm{\Delta }(apb)=(\stackrel{}{}a)(p)b+a\mathrm{\Delta }(p)b+a(\stackrel{}{}b)(p),$$
(18)
where $`\stackrel{}{}`$ and $`\stackrel{}{}`$ are derivations of $`𝒜`$ which take their values in the modules $`\mathrm{Hom}_𝒜^\mathrm{r}(P,Q)`$ and $`\mathrm{Hom}_𝒜^\mathrm{l}(P,Q)`$ of right $`𝒜`$-module homomorphisms and left $`𝒜`$-module homomorphisms of $`P`$ to $`Q`$, respectively. Namely, $`(\stackrel{}{}a)(pb)=(\stackrel{}{}a)(p)b`$ and $`(\stackrel{}{}b)(ap)=a(\stackrel{}{}b)(p)`$. Note that $`\mathrm{Hom}_𝒜^\mathrm{r}(P,Q)`$ and $`\mathrm{Hom}_𝒜^\mathrm{l}(P,Q)`$ are $`𝒜`$-bimodules such that

$`(a\varphi )(p):=a\varphi (p),(\varphi a)(p):=\varphi (ap),\varphi \mathrm{Hom}_𝒜^\mathrm{r}(P,Q),`$
$`(a\phi )(p):=\phi (pa),(\phi a)(p):=\phi (p)a,\phi \mathrm{Hom}_𝒜^\mathrm{l}(P,Q),`$
for all $`a𝒜`$.

For instance, let $`P=P^{}`$ be a differential calculus over a $`𝒦`$-ring $`𝒜`$ provided with an associative multiplication $``$ and a coboundary operator $`d`$. Then, $`d`$ is a $`P`$-valued first order differential operator on $`P`$. It obeys the condition (18) which reads

$`d(apb)=(da)pb+a(dp)b+apdb.`$
Another important example is a Dubois–Violette connection $``$ on an $`𝒜`$-bimodule $`P`$ . It associates to every $`𝒜`$-valued derivation $`u`$ of $`𝒜`$ a $`P`$-valued first order differential operator $`_u`$ which obeys the Leibniz rule

$`_u(apb)=u(a)pb+a_u(p)b+apu(b).`$