Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory

We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons. The (time non-local) optimized effective potential (OEP) equation for the electron- photon system is derived. We test the new approximation in the Rabi model from weak to strong coupling regimes. It is shown that the OEP (i) improves the classical description, (ii) reproduces the quantitative behavior of the exact ground-state properties and (iii) accurately captures the dynamics entering the ultra-strong coupling regime. The present formalism opens the path to a first-principles description of correlated electron-photon systems, bridging the gap between electronic structure methods and quantum optics for real material applications.Comment: 5 pages, 2 figure

Fermi-Polaron: Diagrammatic Monte Carlo for Divergent Sign-Alternating Series

Diagrammatic Monte Carlo approach is applied to a problem of a single spin-down fermion resonantly interacting with the sea of ideal spin-up fermions. On one hand, we develop a generic, sign-problem tolerant, method of exact numerical solution of polaron-type models. On the other hand, our solution is important for understanding the phase diagram and properties of the BCS-BEC crossover in the strongly imbalanced regime. This is the first, and possibly characteristic, example of how the Monte Carlo approach can be applied to a divergent sign-alternating diagrammatic series.Comment: 4 pages, 7 figure

The time-dependent exchange-correlation functional for a Hubbard dimer: quantifying non-adiabatic effect

We address and quantify the role of non-adiabaticity ("memory effects") in the exchange-correlation (xc) functional of time-dependent density functional theory (TDDFT) for describing non-linear dynamics of many-body systems. Time-dependent resonant processes are particularly challenging for available TDDFT approximations, due to their strong non-linear and non-adiabatic character. None of the known approximate density functionals are able to cope with this class of problems in a satisfactory manner. In this work we look at the prototypical example of the resonant processes by considering Rabi oscillations within the exactly soluble 2-site Hubbard model. We construct the exact adiabatic xc functional and show that (i) it does not reproduce correctly resonant Rabi dynamics, (ii) there is a sizable non-adiabatic contribution to the exact xc potential, which turns out to be small only at the beginning and at the end of the Rabi cycle when the ground state population is dominant. We then propose a "two-level" approximation for the time-dependent xc potential which can capture Rabi dynamics in the 2-site problem. It works well both for resonant and for detuned Rabi oscillations and becomes essentially exact in the linear response regime. This new, fully non-adiabatic and explicit density functional constitutes one of the main results of the present work.Comment: 8 pages, 5 figure

Surprises in the suddenly-expanded infinite well

I study the time-evolution of a particle prepared in the ground state of an infinite well after the latter is suddenly expanded. It turns out that the probability density $|\Psi(x, t)|^{2}$ shows up quite a surprising behaviour: for definite times, {\it plateaux} appear for which $|\Psi(x, t)|^{2}$ is constant on finite intervals for $x$. Elements of theoretical explanation are given by analyzing the singular component of the second derivative $\partial_{xx}\Psi(x, t)$. Analytical closed expressions are obtained for some specific times, which easily allow to show that, at these times, the density organizes itself into regular patterns provided the size of the box in large enough; more, above some critical time-dependent size, the density patterns are independent of the expansion parameter. It is seen how the density at these times simply results from a construction game with definite rules acting on the pieces of the initial density.Comment: 24 pages, 14 figure

An implementation of Deflate in Coq

The widely-used compression format "Deflate" is defined in RFC 1951 and is based on prefix-free codings and backreferences. There are unclear points about the way these codings are specified, and several sources for confusion in the standard. We tried to fix this problem by giving a rigorous mathematical specification, which we formalized in Coq. We produced a verified implementation in Coq which achieves competitive performance on inputs of several megabytes. In this paper we present the several parts of our implementation: a fully verified implementation of canonical prefix-free codings, which can be used in other compression formats as well, and an elegant formalism for specifying sophisticated formats, which we used to implement both a compression and decompression algorithm in Coq which we formally prove inverse to each other -- the first time this has been achieved to our knowledge. The compatibility to other Deflate implementations can be shown empirically. We furthermore discuss some of the difficulties, specifically regarding memory and runtime requirements, and our approaches to overcome them

Hyperfine interaction and electronic spin fluctuation study on Sr2−x_{2-x}Lax_xFeCoO6_6 (x = 0, 1, 2) by high-resolution back-scattering neutron spectroscopy

The study of hyperfine interaction by high-resolution inelastic neutron scattering is not very well known compared to the other competing techniques viz. NMR, M\"ossbauer, PACS etc. Also the study is limited mostly to magnetically ordered systems. Here we report such study on Sr$_{2-x}$La$_x$FeCoO$_6$ (x = 0, 1, 2) of which first (Sr$_2$FeCoO$_6$ with x = 0) has a canonical spin spin glass, the second (SrLaFeCoO$_6$ with x = 1) has a so-called magnetic glass and the third (La$_2$FeCoO$_6$ with x = 2) has a magnetically ordered ground state. Our present study revealed clear inelastic signal for SrLaFeCoO$_6$, possibly also inelastic signal for Sr$_2$FeCoO$_6$ below the spin freezing temperatures $T_{sf}$ but no inelastic signal at all for for the magnetically ordered La$_2$FeCoO$_6$ in the neutron scattering spectra. The broadened inelastic signals observed suggest hyperfine field distribution in the two disordered magnetic glassy systems and no signal for the third compound suggests no or very small hyperfine field at the Co nucleus due to Co electronic moment. For the two magnetic glassy system apart from the hyperfine signal due only to Co, we also observed electronic spin fluctuations probably from both Fe and Co electronic moments. \end{abstract

Optical conductivity of the Frohlich polaron

We present accurate results for optical conductivity of the three dimensional Frohlich polaron in all coupling regimes. The systematic-error free diagrammatic quantum Monte Carlo method is employed where the Feynman graphs for the momentum-momentum correlation function in imaginary time are summed up. The real-frequency optical conductivity is obtained by the analytic continuation with stochastic optimization. We compare numerical data with available perturbative and non-perturbative approaches to the optical conductivity and show that the picture of sharp resonances due to relaxed excited states in the strong coupling regime is ``washed out''by large broadening of these states. As a result, the spectrum contains only a single-maximum broad peak with peculiar shape and a shoulder.Comment: 4 pages, 6 ps-figure

Quantum coherence and carriers mobility in organic semiconductors

We present a model of charge transport in organic molecular semiconductors based on the effects of lattice fluctuations on the quantum coherence of the electronic state of the charge carrier. Thermal intermolecular phonons and librations tend to localize pure coherent states and to assist the motion of less coherent ones. Decoherence is thus the primary mechanism by which conduction occurs. It is driven by the coupling of the carrier to the molecular lattice through polarization and transfer integral fluctuations as described by the hamiltonian of Gosar and Choi. Localization effects in the quantum coherent regime are modeled via the Anderson hamiltonian with correlated diagonal and non-diagonal disorder leading to the determination of the carrier localization length. This length defines the coherent extension of the ground state and determines, in turn, the diffusion range in the incoherent regime and thus the mobility. The transfer integral disorder of Troisi and Orlandi can also be incorporated. This model, based on the idea of decoherence, allowed us to predict the value and temperature dependence of the carrier mobility in prototypical organic semiconductors that are in qualitative accord with experiments

Polaron Transport in the Paramagnetic Phase of Electron-Doped Manganites

The electrical resistivity, Hall coefficient, and thermopower as functions of temperature are reported for lightly electron-doped Ca(1-x)La(x)MnO(3)(0 <= x <= 0.10). Unlike the case of hole-doped ferromagnetic manganites, the magnitude and temperature dependence of the Hall mobility for these compounds is found to be inconsistent with small-polaron theory. The transport data are better described by the Feynman polaron theory and imply intermediate coupling (alpha \~ 5.4) with a band effective mass, m*~4.3 m_0, and a polaron mass, m_p ~ 10 m_0.Comment: 7 pp., 7 Fig.s, to be published, PR