8,328 research outputs found
Conserving Approximations in Time-Dependent Density Functional Theory
In the present work we propose a theory for obtaining successively better
approximations to the linear response functions of time-dependent density or
current-density functional theory. The new technique is based on the
variational approach to many-body perturbation theory (MBPT) as developed
during the sixties and later expanded by us in the mid nineties. Due to this
feature the resulting response functions obey a large number of conservation
laws such as particle and momentum conservation and sum rules. The quality of
the obtained results is governed by the physical processes built in through
MBPT but also by the choice of variational expressions. We here present several
conserving response functions of different sophistication to be used in the
calculation of the optical response of solids and nano-scale systems.Comment: 11 pages, 4 figures, revised versio
On the Executability of Interactive Computation
The model of interactive Turing machines (ITMs) has been proposed to
characterise which stream translations are interactively computable; the model
of reactive Turing machines (RTMs) has been proposed to characterise which
behaviours are reactively executable. In this article we provide a comparison
of the two models. We show, on the one hand, that the behaviour exhibited by
ITMs is reactively executable, and, on the other hand, that the stream
translations naturally associated with RTMs are interactively computable. We
conclude from these results that the theory of reactive executability subsumes
the theory of interactive computability. Inspired by the existing model of ITMs
with advice, which provides a model of evolving computation, we also consider
RTMs with advice and we establish that a facility of advice considerably
upgrades the behavioural expressiveness of RTMs: every countable transition
system can be simulated by some RTM with advice up to a fine notion of
behavioural equivalence.Comment: 15 pages, 0 figure
Many-body Green's function theory for electron-phonon interactions: the Kadanoff-Baym approach to spectral properties of the Holstein dimer
We present a Kadanoff-Baym formalism to study time-dependent phenomena for
systems of interacting electrons and phonons in the framework of many-body
perturbation theory. The formalism takes correctly into account effects of the
initial preparation of an equilibrium state, and allows for an explicit
time-dependence of both the electronic and phononic degrees of freedom. The
method is applied to investigate the charge neutral and non-neutral excitation
spectra of a homogeneous, two-site, two-electron Holstein model. This is an
extension of a previous study of the ground state properties in the Hartree
(H), partially self-consistent Born (Gd) and fully self-consistent Born (GD)
approximations published in Ref. [arXiv:1403.2968]. We show that choosing a
homogeneous ground state solution leads to unstable dynamics for a sufficiently
strong interaction, and that allowing a symmetry-broken state prevents this.
The instability is caused by the bifurcation of the ground state and understood
physically to be connected with the bipolaronic crossover of the exact system.
This mean-field instability persists in the partially self-consistent Born
approximation but is not found for the fully self-consistent Born
approximation. By understanding the stability properties, we are able to study
the linear response regime by calculating the density-density response function
by time-propagation. This functions amounts to a solution of the Bethe-Salpeter
equation with a sophisticated kernel. The results indicate that none of the
approximations is able to describe the response function during or beyond the
bipolaronic crossover for the parameters investigated. Overall, we provide an
extensive discussion on when the approximations are valid, and how they fail to
describe the studied exact properties of the chosen model system.Comment: 12 figure
Wick Theorem for General Initial States
We present a compact and simplified proof of a generalized Wick theorem to
calculate the Green's function of bosonic and fermionic systems in an arbitrary
initial state. It is shown that the decomposition of the non-interacting
-particle Green's function is equivalent to solving a boundary problem for
the Martin-Schwinger hierarchy; for non-correlated initial states a one-line
proof of the standard Wick theorem is given. Our result leads to new
self-energy diagrams and an elegant relation with those of the imaginary-time
formalism is derived. The theorem is easy to use and can be combined with any
ground-state numerical technique to calculate time-dependent properties.Comment: 9 pages, 5 figure; extended version published in Phys. Rev.
Correlation effects in bistability at the nanoscale: steady state and beyond
The possibility of finding multistability in the density and current of an
interacting nanoscale junction coupled to semi-infinite leads is studied at
various levels of approximation. The system is driven out of equilibrium by an
external bias and the non-equilibrium properties are determined by real-time
propagation using both time-dependent density functional theory (TDDFT) and
many-body perturbation theory (MBPT). In TDDFT the exchange-correlation effects
are described within a recently proposed adiabatic local density approximation
(ALDA). In MBPT the electron-electron interaction is incorporated in a
many-body self-energy which is then approximated at the Hartree-Fock (HF),
second-Born (2B) and GW level. Assuming the existence of a steady-state and
solving directly the steady-state equations we find multiple solutions in the
HF approximation and within the ALDA. In these cases we investigate if and how
these solutions can be reached through time evolution and how to reversibly
switch between them. We further show that for the same cases the inclusion of
dynamical correlation effects suppresses bistability.Comment: 13 pages, 12 figure
Total energies from variational functionals of the Green function and the renormalized four-point vertex
We derive variational expressions for the grand potential or action in terms
of the many-body Green function which describes the propagation of
particles and the renormalized four-point vertex which describes the
scattering of two particles in many-body systems. The main ingredient of the
variational functionals is a term we denote as the -functional which plays
a role analogously to the usual -functional studied by Baym (G.Baym,
Phys.Rev. 127, 1391 (1962)) in connection with the conservation laws in
many-body systems. We show that any -derivable theory is also
-derivable and therefore respects the conservation laws. We further set
up a computational scheme to obtain accurate total energies from our
variational functionals without having to solve computationally expensive sets
of self-consistent equations. The input of the functional is an approximate
Green function and an approximate four-point vertex
obtained at a relatively low computational cost. The
variational property of the functional guarantees that the error in the total
energy is only of second order in deviations of the input Green function and
vertex from the self-consistent ones that make the functional stationary. The
functionals that we will consider for practical applications correspond to
infinite order summations of ladder and exchange diagrams and are therefore
particularly suited for applications to highly correlated systems. Their
practical evaluation is discussed in detail.Comment: 21 pages, 10 figures. Physical Review B (accepted
Kadanoff-Baym approach to time-dependent quantum transport in AC and DC fields
We have developed a method based on the embedded Kadanoff-Baym equations to
study the time evolution of open and inhomogeneous systems. The equation of
motion for the Green's function on the Keldysh contour is solved using
different conserving many-body approximations for the self-energy. Our
formulation incorporates basic conservation laws, such as particle
conservation, and includes both initial correlations and initial embedding
effects, without restrictions on the time-dependence of the external driving
field. We present results for the time-dependent density, current and dipole
moment for a correlated tight binding chain connected to one-dimensional
non-interacting leads exposed to DC and AC biases of various forms. We find
that the self-consistent 2B and GW approximations are in extremely good
agreement with each other at all times, for the long-range interactions that we
consider. In the DC case we show that the oscillations in the transients can be
understood from interchain and lead-chain transitions in the system and find
that the dominant frequency corresponds to the HOMO-LUMO transition of the
central wire. For AC biases with odd inversion symmetry odd harmonics to high
harmonic order in the driving frequency are observed in the dipole moment,
whereas for asymmetric applied bias also even harmonics have considerable
intensity. In both cases we find that the HOMO-LUMO transition strongly mixes
with the harmonics leading to harmonic peaks with enhanced intensity at the
HOMO-LUMO transition energy.Comment: 16 pages, 9 figures. Submitted at "Progress in Nonequilibrium Green's
Functions IV" conferenc
Ensemble v-representable ab-initio density functional calculation of energy and spin in atoms: atest of exchange-correlation approximations
The total energies and the spin states for atoms and their first ions with Z
= 1-86 are calculated within the the local spin-density approximation (LSDA)
and the generalized-gradient approximation (GGA) to the exchange-correlation
(xc) energy in density-functional theory. Atoms and ions for which the
ground-state density is not pure-state v-representable, are treated as ensemble
v- representable with fractional occupations of the Kohn-Sham system. A newly
developed algorithm which searches over ensemble v-representable densities [E.
Kraisler et al., Phys. Rev. A 80, 032115 (2009)] is employed in calculations.
It is found that for many atoms the ionization energies obtained with the GGA
are only modestly improved with respect to experimental data, as compared to
the LSDA. However, even in those groups of atoms where the improvement is
systematic, there remains a non-negligible difference with respect to the
experiment. The ab-initio electronic configuration in the Kohn-Sham reference
system does not always equal the configuration obtained from the spectroscopic
term within the independent-electron approximation. It was shown that use of
the latter configuration can prevent the energy-minimization process from
converging to the global minimum, e.g. in lanthanides. The spin values
calculated ab-initio fit the experiment for most atoms and are almost
unaffected by the choice of the xc-functional. Among the systems with
incorrectly obtained spin there exist some cases (e.g. V, Pt) for which the
result is found to be stable with respect to small variations in the
xc-approximation. These findings suggest a necessity for a significant
modification of the exchange-correlation functional, probably of a non-local
nature, to accurately describe such systems. PACS numbers: 31.15.
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