Related papers: Double hybrid density-functional theory using the …
We consider a classical system of n charged particles in an external confining potential, in any dimension d larger than 2. The particles interact via pairwise repulsive Coulomb forces and the coupling parameter scales like the inverse of n…
The contour integrals, occurring in the arbitrary-order phase-integral quantization conditions given in a previous paper, are in the first- and third-order approximations expressed in terms of complete elliptic integrals in the case that…
We present a new reciprocal space analytical method to cutoff the long range interactions in supercell calculations for systems that are infinite and periodic in 1 or 2 dimensions, extending previous works for finite systems. The proposed…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
We analyzed the Hartree-Fock approximation for an electron system. The interaction between particles is modeled by a non-Coulombian potential. We analyzed both the three-dimensional and two-dimensional systems. We obtained accurate…
The effective on-site Coulomb interaction (Hubbard $U$) between 5$f$ electrons in actinide metals (Th-Cf) is calculated with the framework of density-functional theory (DFT) using linear response approach. The $U$ values seldom rely on the…
Momentum dependent local-ansatz wavefunction approach (MLA) to the correlated electron systems in solids has been further developed to solve best a self-consistent equation for variational parameters at non half-filling. With use of the…
The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…
The asymmetric Hubbard dimer is a model that allows for explicit expressions of the Hartree-Fock (HF) and Kohn-Sham (KS) states as analytical functions of the external potential, $\Delta v$, and of the interaction strength, $U$. We use this…
We provide a prescription for constructing Hamiltonians representing the low energy physics of correlated electron materials with dynamically screened Coulomb interactions. The key feature is a renormalization of the hopping and…
We construct a new phase-field model for the solvation of charged molecules with a variational implicit solvent. Our phase-field free-energy functional includes the surface energy, solute-solvent van der Waals dispersion energy, and…
The differential cross section of double bremsstrahlung from high-energy electron in the electric field of heavy atoms is derived. The results are obtained with the exact account of the atomic field by means of the quasiclassical…
The ground-state properties of superfluid nuclear systems with ^1S_0 pairing are studied within a local energy-density functional (LEDF) approach. A new form of the LEDF is proposed with a volume part which fits the Friedman- Pandharipande…
Different models for the nonlocal description of the nuclear interaction are compared through a study of their effects on the half-lives of radioactive nuclei decaying by the emission of alpha particles. The half-lives are evaluated by…
The strong-coupling perturbation theory (SCPT) for correlated electron systems is extended to the case of full Coulomb interaction. The Coulomb mechanism of the orbital polarization is discussed and attention is paid to the importance of…
Reference system approach of non-relativistic electron fluid theory was adapted for calculation of characteristics of the electron-nuclear model at the densities typical of degenerate dwarfs. Two- and three correlation functions of…
In this article, we define two-particle system in Coulomb potential for twist-deformed space-time with spatial directions commuting to time-dependent function $f_{\kappa_a}({t})$. Particularly, we provide the proper Hamiltonian function and…
We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms…
With the aim of progressing toward a practical implementation of an effective quantum-electrodynamics (QED) theory of atoms and molecules, which includes the effects of vacuum polarization through the creation of virtual electron-positron…