相关论文: Electronic stress tensor of the hydrogen molecular…
The electronic stress tensor of the hydrogen molecule ion H_2^+ is investigated for the ground state (sigma_g 1s) and the first excited state (sigma_u^* 1s) using their exact wave functions. A map of its largest eigenvalue and corresponding…
State-specific approximations can provide an accurate representation of challenging electronic excitations by enabling relaxation of the electron density. While state-specific wave functions are known to be local minima or saddle points of…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
In this work we present a new method of approximating the continuum wavefunctions with a discrete basis set. This method aims to be at least compatible with other well known methods of the electronic structure theory to describe processes…
A precise understanding of mechanisms governing the dynamics of electrons in atoms and molecules subjected to intense laser fields has a key importance for the description of attosecond processes such as the high-harmonic generation and…
Easy physics-inspired approximations of the total and binding energies for the ${\rm H}$ atom and for the molecular ions $${\rm H}_2^{(+)} ({\rm ppe}), {\rm H}_3^{(2+)} ({\rm pppe}), ({\rm HeH})^{++} (\al {\rm p e}), {\rm He}_2^{(3+)} (\al…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system. An important exact constraint for the construction of…
We analyze the electronic structure of molecules which may exist in gas phase of chemical vapor deposition process for GeSbTe alloy using the electronic stress tensor, with special focus on the chemical bonds between Ge, Sb and Te atoms. We…
We study the chemical bonds of small palladium clusters Pd_n (n=2-9) saturated by hydrogen atoms using electronic stress tensor. Our calculation includes bond orders which are recently proposed based on the stress tensor. It is shown that…
We analyze the electronic structure of lithium ionic conductors, ${\rm Li_3PO_4}$ and ${\rm Li_3PS_4}$, using the electronic stress tensor density and kinetic energy density with special focus on the ionic bonds among them. We find that, as…
We propose a system-oriented basis-set design based on even-tempered basis functions to variationally encode electronic ground-state information into molecular orbitals. First, we introduce a reduced formalism of concentric even-tempered…
Using multiple scattering theory, we derived for the first time analytical formulas for electrostrictive tensors for two dimensional metamaterial systems. The electrostrictive tensor terms are found to depend explicitly on the symmetry of…
The assumption of local equilibrium in relativistic heavy ion collisions at energies from 10.7 AGeV (AGS) up to 160 AGeV (SPS) is checked in the microscopic transport model. Dynamical calculations performed for a central cell in the…
We investigate the structure of ground-state heavy mesons within the light-front quark model, utilizing wave functions derived from the Single Gaussian Ansatz (SGA) and the Gaussian Expansion Method (GEM). By performing a $\chi^2$ fit to…
Three simple $7-, (7+3)-, 10-$parametric trial functions for the ${\rm H}_3^+$ molecular ion are presented. Each of them provides subsequently the most accurate approximation for the Born-Oppenheimer ground state energy among…
Nuclear collisions at high energies produce a gluon field that can be described using the Colour Glass Condensate (CGC) effective theory at proper times $\tau \lesssim 1$ fm/c. The theory can be used to calculate the gluon energy-momentum…
Several energy-momentum "tensors" of gravitational field are considered and compared in the lowest approximation. Each of them together with energy-momentum tensor of point-like particles satisfies the conservation laws when equations of…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…