Related papers: Effective approximations for Hartree-Fock exchange…
We introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the density and represents the exact exchange enhancement factor…
The self-consistent field method utilized for solving the Hartree-Fock (HF) problem and the closely related Kohn-Sham problem, is typically thought of as one of the cheapest methods available to quantum chemists. This intuition has been…
Hartree-Fock atom in a strong electric static field is considered. It is demonstrated that exchange between outer and inner electrons, taken into account by the so-called Fock term affects strongly the long-range behavior of the inner…
We employ correlated realistic nucleon-nucleon interactions for the description of nuclear ground states throughout the nuclear chart within the Hartree-Fock approximation. The crucial short-range central and tensor correlations, which are…
We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for…
This paper is concerned with the well-posedness analysis of the Hartree-Fock system modeling the time evolution of a quantum system comprised of fermions. We consider quantum states with finite mass and finite kinetic energy, and the…
While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local density functional approximations curves upward and the…
We establish both a local and a global well-posedness theories for the nonlinear Hartree-Fock equations and its reduced analog in the setting of the modulation spaces on $\mathbb R^d$. In addition, we prove similar results when a harmonic…
In this work, we derive the time-dependent Hartree(-Fock) equations as an effective dynamics for fermionic many-particle systems. Our main results are the first for a quantum mechanical mean-field dynamics for fermions; in previous works,…
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…
The nuclear symmetry energy is defined by the second derivative of the energy per nucleon with respect to the proton-neutron asymmetry, and is sometimes approximated by the energy difference between the neutron matter and the symmetric…
Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out of reach - if high quality basis sets are used. We present a…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…
Simplified Hartree-Fock computations are carried out on the atoms He through Ne, using orthonormalized basis functions for the 1s, 2s and 2p orbitals dependent on three parameters. Using Mathematica with the new Apple M1 chip, computations…
We perform the self-consistent Skyrme Hartree-Fock calculation with the Coulomb exchange functional in the form of generalized gradient approximation (GGA). It is found that the Perdew-Burke-Ernzerhof GGA (PBE-GGA) Coulomb exchange…
As the search continues for useful applications of noisy intermediate scale quantum devices, variational simulations of fermionic systems remain one of the most promising directions. Here, we perform a series of quantum simulations of…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
In the description of the interaction between electrons beyond the classical Hartree picture, bare exchange often yields a leading contribution. Here we discuss its effect on optical spectra of solids, comparing three different frameworks:…
Electron transport properties of few-electron open quantum dots within the spin-restricted Hartree-Fock approximation are studied. The self-consistent numerical calculations were performed for a whole device, including the semi-infinite…