Related papers: Multiconfiguration electron density function for t…
We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed…
The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
In our work we construct a Hamiltonian, whose eigenstates approximate the solutions of the self-consistent Hartree-Fock equations for nonrelativistic atoms and ions. Its eigenvalues are given by completely algebraic expressions and the…
The ab initio quasirelativistic Hartree-Fock method developed specifically for the calculation of spectral parameters of heavy atoms and highly charged ions is used to derive spectral data for the 4s$^2$4p$^5$, 4s$^2$4p$^4$4d and 4s4p$^6$…
We present a novel nuclear energy density functional method to calculate spectroscopic properties of atomic nuclei. Intrinsic nuclear quadrupole deformations and rotational frequencies are considered simultaneously as the degrees of freedom…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…
An expression for the square of the spin operator expectation value, \textless{} S^2\textgreater{}, is obtained for a general complex Hartree-Fock (GCHF) wave function and decomposed into four contributions: The main one whose expression is…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
We report on the modeling of polarization-induced two-dimensional electron gas (2DEG) formation at ${\epsilon}$-AlGaO3 / ${\epsilon}$-Ga2O3 heterointerface and the effect of spontaneous polarization (Psp) reversal on 2DEG density in…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…
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 $1$.…
A two-orbital two-electron diatomic model resembling LiH is used to investigate the differences between the exact L\"owdin-Shull and approximate Hartree-Fock-Bogoliubov and Baerends-Buijse density matrix functionals in the medium- to…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…
Density functional theory is a preferred microscopic method for calculation of nuclear properties over the whole nuclear chart. Besides ground-state properties, which are calculated by Hartree-Fock theory, nuclear excitations can be…
We present a robust, ab initio method for addressing atom-light interactions and apply it to photoionization of argon. We use a close-coupling ansatz constructed on a multi-configurational Hartree-Fock description of localized states and…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…