Related papers: The structure of approximate two electron wavefunc…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
As a step toward the full \emph{ab-initio} description of two-photon double ionization processes, we present a finite-pulse version of the virtual-sequential model for polyelectronic atoms. The model relies on the \emph{ab initio}…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
Simulating electron-ion dynamics using time-dependent density functional theory within an Ehrenfest dynamics scheme can be done in two ways that are in principle exact and identical: propagating time-dependent electronic Kohn-Sham equations…
This chapter provides a basic introduction to excited-state extensions of density functional theory (DFT), including time-dependent (TD-)DFT in both its linear-response and its explicitly time-dependent formulations. As applied to the…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
A new class of analytic wave functions is derived for two dimensional N-electron (2 <= N < infinity) systems in high magnetic fields. These functions are constructed through breaking (at the Hartree-Fock level) and subsequent restoration…
We report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for first-principles simulations of multielectron…
We review different computational methods for the calculation of photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses using time-dependent density-functional theory (TDDFT) that are suitable…
A nonequilibrium Green's functions (NEGF) approach for spatially inhomogeneous, strongly correlated artificial atoms is presented and applied to compute the time-dependent properties while starting from a (correlated) initial few-electron…
The Hartree-Fock based diagonalization is a computational method for the investigation of the low-energy properties of correlated electrons in disordered solids. The method is related to the quantum-chemical configuration interaction…
We present a theoretical description of femtosecond laser induced dynamics of the hydrogen molecule and of singly ionised sodium dimers, based on a real-space, real-time, implementation of time-dependent density functional theory (TDDFT).…
We aim to learn wavefunctions simulated by time-dependent density functional theory (TDDFT), which can be efficiently represented as linear combination coefficients of atomic orbitals. In real-time TDDFT, the electronic wavefunctions of a…
Using the finite-element discrete variable representation of the nonequilibrium Green's function (NEGF) we extend previous work [K.~Balzer et al., Phys. Rev. A \textbf{81}, 022510 (2010)] to nonequilibrium situations and compute---from the…
In parallel with the evolution of femtosecond and attosecond laser as well as free-electron laser technology, a variety of theoretical methods have been developed to describe the behavior of atoms, molecules, clusters, and solids under the…
State-of-the-art simulation tools for non-equilibrium quantum transport systems typically take the current-carrier occupations to be described in terms of equilibrium distribution functions characterised by two different electro-chemical…
To investigate inelastic electron scattering, which is ubiquitous in various fields of study, we carry out ab initio study of the real-time dynamics of a one-dimensional electron wave packet scattered by a hydrogen atom using different…
Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…