相关论文: Atomic Compton profiles within different exchange-…
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are…
The spin-dependent localized Hartree-Fock (SLHF) density-functional approach is extended to the treatment of the inner-shell excited-state calculation of open-shell atomic systems. In this approach, the electron spin-orbitals in an…
Contact probabilities between loci, separated by arbitrary genomic distance, for a number of cell types have been reported using genome-wide chromosome conformation capture (Hi-C) experiments. How to extract the effective interaction…
Theoretical investigations of the hyperfine structure of the hydrogen molecular ion (one electron and two protons) are discussed. The nuclear spin-rotation interaction has been found to be of the same sign as in the hydrogen molecule and…
The correlation energies of various atoms in their excited-states are estimated by modelling the Coulomb hole following the previous work by Chakravorty and Clementi. The parameter in the model is fixed by making the corresponding Coulomb…
The differential and total cross sections for electron capture by positrons from helium atoms are calculated using a first-order distorted wave theory satisfying the Coulomb boundary conditions. In this formalism a parametric potential is…
Quantum mechanical calculations are performed of the emission and absorption profiles of the lithium 2s-2p resonance line under the influence of a helium perturbing gas. We use carefully constructed potential energy surfaces and transition…
The nuclear stopping, the elliptic flow, and the HBT interferometry are calculated by the UrQMD transport model, in which potentials for "pre-formed" particles (string fragments) from color fluxtube fragmentation as well as for confined…
We construct exact Kohn-Sham potentials for the ensemble density-functional theory (EDFT) from the ground and excited states of helium. The exchange-correlation (XC) potential is compared with the quasi-local-density approximation and both…
The general forms of Quantum Hamilton Jacobi Equation for a particle of constant mass, position dependent effective mass and non-Hermitian Effective mass Swanson model have been considered. It has been found that the said equations can be…
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computation of momentum-space properties is addressed in relation to systems for which (near) exact Kohn-Sham (KS) and HF one-electron matrices are…
The finite-temperature transport properties of the spinless interacting fermion model coupled to non-interacting leads are investigated. Employing the unrestricted time-dependent Hartree-Fock (HF) approximation, the transmission probability…
We report a detailed study of high-order harmonic generation (HHG) in helium. When comparing predictions from a single-active-electron model with those from all-electron simulations, such as ATTOMESA and R-matrix with time-dependence, which…
There are large isotope effects in the phonon kinks observed in photoemission spectra (ARPES) of optimally doped cuprate high temperature superconductors (HTSC), but they are quite different (Gweon et al. 2004) from those expected for a…
A semi-phenomenological model of a many-particle system of 4He atoms is proposed, in which a helium atom is considered as a complex consisting of a nucleus and a bound pair of electrons in the singlet state. At zero temperature, there are…
Hydrogen's growing role in the transition towards climate-neutral energy systems necessitates structured modeling frameworks. Existing gas network models, largely developed for natural gas, fail to capture hydrogen systems distinct…
This paper presents a study of the dependence of the simulated intensities of recombination lines from hydrogen and helium atoms on the number of $n\ell$-resolved principal quantum numbers included in the calculations. We simulate hydrogen…
The Balmer formula for the spectrum of atomic hydrogen is shown to be analogous to that in Compton effect and is written in terms of the difference between the absorbed and emitted wavelengths. The g-factors come into play when the atom is…
Self-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomings. Whereas self-interaction is easy to characterize in…
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…