Related papers: Time-dependent quantum transport: A practical sche…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
We have recently put forward a steady-state density functional theory (i-DFT) to calculate the transport coefficients of quantum junctions. Within i-DFT it is possible to obtain the steady density on and the steady current through an…
Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…
Excitation energy transfer in light-harvesting aggregates is highly efficient, yet whether quantum coherence plays an operational role in transport remains debated. A central challenge is that coherence is usually inferred from…
Density functional theory in the local or semi-local density approximation is a powerful tool for materials simulation, yet it struggles in many cases to describe collective electronic order that is driven by electronic interactions. In…
Transparent boundary conditions for the time-dependent Schrodinger equation are implemented using the R-matrix method. The employed scattering formalism is suitable for describing open quantum systems and provides the framework for the…
There are two standard ways of classifying transport behavior of systems. The first is via time scaling of spread of correlations in the isolated system in thermodynamic limit. The second is via system size scaling of conductance in the…
We develop a formalism to carry out coarse-grainings in quantum field theoretical systems by using a time-dependent projection operator in the Heisenberg picture. A systematic perturbative expansion with respect to the interaction part of…
The density functional theory (DFT) is a remarkably successful theory of electronic structure of matter. At the foundation of this theory lies the Kohn-Sham (KS) equation. In this paper, we describe the long-time behaviour of the…
We develop a very general perturbative theory of time-dependent transport in a weak tunneling junction which is independent of experimental details and on many-body correlated states in the coupled conductors. These can be similar or…
In this study, we propose a carrier time-of-flight technique to evaluate the carrier transport time across a quantum structure in an active region of solar cells. By observing the time-resolved photoluminescence signal with a quantum-well…
In the present work, a new time-dependent exchange theory is presented wherein the symmetry constraints, on a multi-electron wavefunction, are properly accounted for. In so doing, the equations of motion, incorporating the required…
Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence…
Time-dependent density functional theory is widely used to describe excitations of many-fermion systems. In its many applications, 3D coordinate-space representation is used, and infinite-domain calculations are limited to a finite volume…
Most of the investigations to date on tight-binding, quantum percolation models focused on the quantum percolation threshold, i.e., the analogue to the Anderson transition. It appears to occur if roughly 30% of the hopping terms are…
We review the random matrix description of electron transport through open quantum dots, subject to time-dependent perturbations. All characteristics of the current linear in the bias can be expressed in terms of the scattering matrix,…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
A process tomography based optimization scheme for open quantum systems is used to determine the performance limits of Josephson charge qubits within current experimental means. The qubit is modeled microscopically as an open quantum system…
We formulate diagrammatic rules for many-body perturbation theory which uses Kohn-Sham (KS) Green's functions as basic propagators. The diagram technique allows to study the properties of the dynamic nonlocal exchange-correlation (xc)…