187 research outputs found
Conserving approximations in time-dependent quantum transport: Initial correlations and memory effects
We study time-dependent quantum transport in a correlated model system by
means of time-propagation of the Kadanoff-Baym equations for the nonequilibrium
many-body Green function. We consider an initially contacted equilibrium system
of a correlated central region coupled to tight-binding leads. Subsequently a
time-dependent bias is switched on after which we follow in detail the
time-evolution of the system. Important features of the Kadanoff-Baym approach
are 1) the possibility of studying the ultrafast dynamics of transients and
other time-dependent regimes and 2) the inclusion of exchange and correlation
effects in a conserving approximation scheme. We find that initial correlation
and memory terms due to many-body interactions have a large effect on the
transient currents. Furthermore the value of the steady state current is found
to be strongly dependent on the approximation used to treat the electronic
interactions.Comment: 5 pages, 2 figure
Classical Nuclear Motion in Quantum Transport
An ab initio quantum-classical mixed scheme for the time evolution of
electrode-device-electrode systems is introduced to study nuclear dynamics in
quantum transport. Two model systems are discussed to illustrate the method.
Our results provide the first example of current-induced molecular desorption
as obtained from a full time-dependent approach and suggest the use of ac
biases as a way to tailor electromigration. They also show the importance of
non-adiabatic effects for ultrafast phenomena in nanodevices.Comment: 5 pages, 3 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.
Charge separation in donor-C60 complexes with real-time Green's functions: The importance of nonlocal correlations
We use the Nonequilibrium Green's Function (NEGF) method to perform real-time
simulations of the ultrafast electron dynamics of photoexcited donor-C60
complexes modeled by a Pariser-Parr-Pople Hamiltonian. The NEGF results are
compared to mean-field Hartree-Fock (HF) calculations to disentangle the role
of correlations. Initial benchmarking against numerically highly accurate
time-dependent Density Matrix Renormalization Group calculations verifies the
accuracy of NEGF. We then find that charge-transfer (CT) excitons partially
decay into charge separated (CS) states if dynamical non-local correlation
corrections are included. This CS process occurs in ~10 fs after
photoexcitation. In contrast, the probability of exciton recombination is
almost 100% in HF simulations. These results are largely unaffected by nuclear
vibrations; the latter become however essential whenever level misalignment
hinders the CT process. The robust nature of our findings indicate that
ultrafast CS driven by correlation-induced decoherence may occur in many
organic nanoscale systems, but it will only be correctly predicted by
theoretical treatments that include time-nonlocal correlations.Comment: 9 pages, 6 figures + supplemental information (4 pages)
Time-dependent quantum transport: an exact formulation based on TDDFT
An exact theoretical framework based on Time Dependent Density Functional
Theory (TDDFT) is proposed in order to deal with the time-dependent quantum
transport in fully interacting systems. We use a \textit{partition-free}
approach by Cini in which the whole system is in equilibrium before an external
electric field is switched on. Our theory includes the interactions between the
leads and between the leads and the device. It is well suited for calculating
measurable transient phenomena as well as a.c. and other time-dependent
responses. We show that the steady-state current results from a
\textit{dephasing mechanism} provided the leads are macroscopic and the device
is finite. In the d.c. case, we obtain a Landauer-like formula when the
effective potential of TDDFT is uniform deep inside the electrodes.Comment: final version, 7 pages, 1 figur
Time-dependent quantum transport with superconducting leads: a discrete basis Kohn-Sham formulation and propagation scheme
In this work we put forward an exact one-particle framework to study
nano-scale Josephson junctions out of equilibrium and propose a propagation
scheme to calculate the time-dependent current in response to an external
applied bias. Using a discrete basis set and Peierls phases for the
electromagnetic field we prove that the current and pairing densities in a
superconducting system of interacting electrons can be reproduced in a
non-interacting Kohn-Sham (KS) system under the influence of different Peierls
phases {\em and} of a pairing field. An extended Keldysh formalism for the
non-equilibrium Nambu-Green's function (NEGF) is then introduced to calculate
the short- and long-time response of the KS system. The equivalence between the
NEGF approach and a combination of the static and time-dependent
Bogoliubov-deGennes (BdG) equations is shown. For systems consisting of a
finite region coupled to superconducting semi-infinite leads we
numerically solve the static BdG equations with a generalized wave-guide
approach and their time-dependent version with an embedded Crank-Nicholson
scheme. To demonstrate the feasibility of the propagation scheme we study two
paradigmatic models, the single-level quantum dot and a tight-binding chain,
under dc, ac and pulse biases. We provide a time-dependent picture of single
and multiple Andreev reflections, show that Andreev bound states can be
exploited to generate a zero-bias ac current of tunable frequency, and find a
long-living resonant effect induced by microwave irradiation of appropriate
frequency.Comment: 20 pages, 9 figures, published versio
Plunging into the pool of death: Imagining a dangerous outcome influences distance perception
We examined whether manipulating the imagined consequences of falling would influence the perception of height, distance, and size. In experiment I, height and size perception were measured When participants stood at a short height (0.89 m) or a medium height (1.91 m) above either an empty pool or a pool filled with a bed of nails. Participants who viewed the bed of nails and imagined falling into it estimated both the height as taller and the size of the bed of nails as larger than participants who imagined falling into an empty pool. In a second experiment, participants overestimated the horizontal ground distance to and across the bed of nails after being told to imagine jumping over it. Overall, these experiments suggest that costs associated with imagined actions can influence the perception of both vertical and horizontal extents that are not inherently dangerous
Many-body current formula and current conservation for non-equilibrium fully interacting nanojunctions
We consider the electron transport properties through fully interacting
nanoscale junctions beyond the linear-response regime. We calculate the current
flowing through an interacting region connected to two interacting leads, with
interaction crossing at the left and right contacts, by using a non-equilibrium
Green's functions (NEGF) technique. The total current at one interface (the
left one for example) is made of several terms which can be regrouped into two
sets. The first set corresponds to a very generalised Landauer-like current
formula with physical quantities defined only in the interacting central region
and with renormalised lead self-energies. The second set characterises
inelastic scattering events occurring in the left lead. We show how this term
can be negligible or even vanish due to the pseudo-equilibrium statistical
properties of the lead in the thermodynamic limit. The expressions for the
different Green's functions needed for practical calculations of the current
are also provided. We determine the constraints imposed by the physical
condition of current conservation. The corresponding equation imposed on the
different self-energy quantities arising from the current conservation is
derived. We discuss in detail its physical interpretation and its relation with
previously derived expressions. Finally several important key features are
discussed in relation to the implementation of our formalism for calculations
of quantum transport in realistic systems
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
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
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