Related papers: Time-dependent localized Hartree-Fock density-func…
Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…
We introduce the time-dependent restricted active space Configuration Interaction method to solve the time-dependent Schr\"odinger equation for many-electron atoms, and particularly apply it to the treatment of photoionization processes in…
The spherical Hartree-Fock approximation is applied to the $abinitio$ no-core shell model, with a realistic effective nucleon-nucleon interaction in order to investigate the range of its utility. Hartree-Fock results for binding energies,…
We describe numerically the ionization process induced by linearly and circularly polarized XUV attosecond laser pulses on an aligned atomic target, specifically, the excited state…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
Recent work from our research group has demonstrated that symmetry-projected Hartree--Fock (HF) methods provide a compact representation of molecular ground state wavefunctions based on a superposition of non-orthogonal Slater determinants.…
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…
Extending density functional theory (DFT) to an {\it ab initio} orbital functional theory (OFT) requires new methodology for nonlocal exchange and correlation potentials. This paper describes such modifications to a standard Dirac-Slater…
A new alternate method for evaluating linear response theory is formally developed, and results are presented. This method involves the time-evolution of the system using TDHF and is constructed directly on top of a static Hartree-Fock…
We develop a time-dependent theory to investigate electron dynamics and photoionization processes of diatomic molecules interacting with strong laser fields including electron-electron correlation effects. We combine the recently formulated…
We present a method to compute the photoionization spectra of atoms and molecules in linear response time-dependent density functional theory. The electronic orbital variations corresponding to ionized electrons are expanded on a basis set…
Microscopic methods and tools to describe nuclear dynamics have considerably been improved in the past few years. They are based on the time-dependent Hartree-Fock (TDHF) theory and its extensions to include pairing correlations and quantum…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…
The self-energy of the Dirac Brueckner-Hartree-Fock calculation in nuclear matter is parametrized by introducing density-dependent coupling constants of isoscalar mesons in the relativistic Hartree-Fock (RHF) approach where isoscalar meson…
This work describes the first observations of the ionisation of neon in a metastable atomic state utilising a strong-field, few-cycle light pulse. We compare the observations to theoretical predictions based on the Ammosov-Delone-Krainov…
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…
We introduce a framework for resolving electron-hole dynamics within wavefunction-based multiconfigurational time-dependent Hartree-Fock (MCTDHF) theory. Central to this framework is a time-domain generalization of the extended Koopmans'…
A Hartree--Fock analysis of the ground-state electronic structure of the finite spherical jellium model is carried out for systems containing up to $520$ electrons in a positive background field with densities ranging from $10^{-3}$ to $1$.…
The orientation-dependent strong-field ionization of CO molecules is investigated using the fully propagated three-dimensional time-dependent Hartree-Fock theory. The full ionization results are in good agreement with recent experiments.…
We present a wave-function based method to solve the time-dependent many-electron Schr\"odinger equation (TDSE) with special emphasis on strong-field ionization phenomena. The theory builds on the configuration-interaction (CI) approach…