Related papers: Electron dynamics in extended systems within real-…
Linear-response time-dependent density-functional theory (TDDFT) can describe excitonic features in the optical spectra of insulators and semiconductors, using exchange-correlation (xc) kernels behaving as $-1/k^{2}$ to leading order. We…
This note summarizes the motivation for extending current density-functional theory to include nonlocal one-electron potentials, and proposes methodology for practical calculations. The theoretical model, orbital functional theory, has been…
Time-dependent density functional theory has emerged as a method of choice for calculations of spectra and response properties in physics, chemistry, and biology, with its system-size scaling enabling computations on systems much larger…
The Quantum-Electrodynamical Time-Dependent Density Functional Theory (QED-TDDFT) equations are solved by time propagating the wave function on a tensor product of a Fock-space and real-space grid. Applications for molecules in cavities…
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…
We investigate the accuracy and efficiency of the semiclassical Frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…
We develop a theoretical model for the description of electron dynamics in coupled quantum wires when the local magnetic moment is formed in one of the wires. We employ a single-particle Hamiltonian that takes account of the specific…
Real-time time-dependent density functional theory, in conjunction with the Ehrenfest molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast phenomena on the nanoscale. Thanks to recent developments, it is…
These are notes for lectures delivered at the NATO ASI on Dynamics in Leiden, The Netherlands, in July 1998. The quantum kinetic theory for noninteracting electrons in a disordered solid is introduced and discussed. We first use many-body…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
We discuss two problems which are particularly challenging for approximations in time-dependent density functional theory (TDDFT) to capture: momentum-distributions in ionization processes, and memory-dependence in real-time dynamics. We…
Time-dependent density functional theory (TDDFT) is a theory that describes the time evolution of quantum mechanical many-electron systems under the influence of external time-dependent electric and magnetic fields. INQ is a specially…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
Density functional theory provides the most widespread framework for the realistic description of the electronic structure of solids, but the description of strongly-correlated systems has remained so far elusive. Here we consider a…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
A formulation for the efficient calculation of the electromagnetic retarded potential generated by time-dependent electron density in the context of real-time time dependent density functional theory (RT-TDDFT) is presented. The electron…
The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
A time-dependent approach is used to explore inelastic effects during electron transport through few-level systems. We study a tight-binding chain with one and two sites connected to vibrations. This simple but transparent model gives…