相关论文: Hartree-Fock approximation for non-Coulomb interac…
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of three-dimensional periodicity. The code is based on Gaussian type orbitals, and the…
A resonant level strongly coupled to a local phonon under nonequilibrium conditions is investigated. The nonequilibrium Hartree-Fock approximation is shown to correspond to approximating the steady state density matrix by delta functions at…
The effects of a long range electronic potential on a one dimensional chain of spinless fermions are investigated by numerical techniques (Exact Diagonalisation of rings with up to 30 sites complemented by finite size analysis) and analytic…
We derive rigorously the leading order of the correlation energy of a Fermi gas in a scaling regime of high density and weak interaction. The result verifies the prediction of the random-phase approximation. Our proof refines the method of…
Many problems in physical chemistry involve systems that are coupled to an environment, such as a molecule interacting with an adjacent surface, possibly resulting in meta-stable molecular states where electron density is transferred to the…
The relativistic quantum mechanics of two interacting particles is considered. We first present a covariant formulation of kinematics and of reduced phase space, giving a short outline of the classical results. We then quantize the systems…
We derive a non-empirical, orbital-free density functional for the total energy of interacting electrons in two dimensions. The functional consists of a local formula for the interaction energy, where we follow the lines introduced by Parr…
For a system of spinless fermions in a disordered mesoscopic ring, interactions can give rise to an enhancement of the persistent current by orders of magnitude. The increase in the current is associated with a charge reorganization of the…
The first discussion of basis sets consisting of exponentially decaying Coulomb Sturmian functions for modelling electronic structures is presented. The proposed basis set construction selects Coulomb Sturmian functions using separate upper…
Large ensembles of points with Coulomb interactions arise in various settings of condensed matter physics, classical and quantum mechanics, statistical mechanics, random matrices and even approximation theory, and give rise to a variety of…
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…
Vortex lines in superconductors in an external magnetic field slightly tilted from randomly-distributed parallel columnar defects can be modeled by a system of interacting bosons in a non-Hermitian vector potential and a random scalar…
Interference terms between monopole and quadrupole Coulomb form factors that contribute to the cross-section of electron scattering from polarized nuclei are studied within the plane wave Born approximation. By experimentally exploring the…
We compare the response of five different models of two interacting electrons in a quantum dot to an external short lived radial excitation that is strong enough to excite the system well beyond the linear response regime. The models…
We consider the Bogolubov-Hartree-Fock functional for a fermionic many-body system with two-body interactions. For suitable interaction potentials that have a strong enough attractive tail in order to allow for two-body bound states, but…
The properties of a system of charged particles on a 2D lattice, subject to an anisotropic Jahn-Teller-type interaction and 3D Coulomb repulsion are investigated. In the mean-field approximation without Coulomb interaction, the system…
Long ranged electrostatic interactions are time consuming to calculate in molecular dynamics and Monte-Carlo simulations. We introduce an algorithmic framework for simulating charged particles which modifies the dynamics so as to allow…
We consider the dynamics of a large number N of nonrelativistic bosons in the mean field limit for a class of interaction potentials that includes Coulomb interaction. In order to describe the fluctuations around the mean field Hartree…
The combined influence of disorder and interactions on the transport properties of electrons in one dimension is investigated. The numerical simulations are carried out by means of the Hartree-Fock-based diagonalization (HFD), a very…
We deploy the Hartree-Fock approximation for all-heavy quark hadrons, including quarkonium, baryons, tetraquarks, pentaquarks, dibaryons and up to the 12-body dibaryon-antidibaryon which completely fill the $1s$ orbital, in a unified…