4,287 research outputs found
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 shows up quite a surprising behaviour:
for definite times, {\it plateaux} appear for which is
constant on finite intervals for . Elements of theoretical explanation are
given by analyzing the singular component of the second derivative
. 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 SrLaFeCoO (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
SrLaFeCoO (x = 0, 1, 2) of which first (SrFeCoO with x
= 0) has a canonical spin spin glass, the second (SrLaFeCoO with x = 1) has
a so-called magnetic glass and the third (LaFeCoO with x = 2) has a
magnetically ordered ground state. Our present study revealed clear inelastic
signal for SrLaFeCoO, possibly also inelastic signal for SrFeCoO
below the spin freezing temperatures but no inelastic signal at all
for for the magnetically ordered LaFeCoO 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
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