Related papers: Correlation potential and ladder diagrams
In this work we have studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory (TDDFT). Correlation energies have been calculated for a number of…
We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
Electron correlation and higher-order relativistic effects are probed in the evaluation of scalar and tensor static electric dipole (E1) polarizabilities ($\alpha_d$) of several even- and odd-parity states in cesium (Cs) using the…
A convenient scheme is presented for calculating potential energy of van der Waals interacting bilayer graphene and other similar 2D compounds. It is based on the notion of the existence of two types of local symmetry of carbon atoms…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
General expression for the thermodynamic potential of the model of semi-infinite jellium is obtained. By using this expression, the surface energy for infinite barrier model is calculated. The behavior of the surface energy and of chemical…
One- to three-dimensional hypercubic lattices half-filled with localized particles interacting via the long-range Coulomb potential are investigated numerically. The temperature dependences of specific heat, mean staggered occupation, and…
Quantum correlations between two neighbor atoms are studied. It is assumed that one atomic system comprises a single auto-ionizing level and the other atom does not contain any auto-ionizing level. The excitation of both atoms is achieved…
The structure of linear energy divergences is analysed on the example of one graph to 3-loop order. Such dangerous divergences do cancel when all graphs are added, but next to leading divergences do not cancel out.
An improved algorithm to evaluate the nonrelativistic three-electron Hylleraas-Configuration Interaction (Hy-CI) kinetic energy integrals over Slater orbitals and the Hamiltonian in Hylleraas coordinates is shown. The resulting analytical…
In this work we investigate the interatomic correlation moments in two-dimensional model of a weakly anharmonic crystal (i.e., not very high temperatures) with hexagonal lattice, using the Correlative Method of Unsymmetrized Self-Consistent…
Coulomb explosion imaging (CEI) is a powerful technique for capturing the real-time motion of individual atoms during ultrafast photochemical reactions. CEI generates high-dimensional data with naturally embedded correlations that allow…
Various modern nucleon-nucleon (NN) potentials yield a very accurate fit to the nucleon-nucleon scattering phase shifts. The differences between these interactions in describing properties of nuclear matter are investigated. Various…
Differences in core level binding energies between atoms belonging to the same chemical species can be related to differences in their intra- and extra-atomic charge distributions, and differences in how their core holes are screened. With…
We develop a diagrammatic representation of the Casimir energy of a multibody configuration. The diagrams represent multiple reflections between the objects and can be organized by a few simple rules. The lowest-order diagrams (or…
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction…
Calculations of observables in quantum chromodynamics can be performed using a method in which all of the integrations, including integrations over virtual loop momenta, are performed numerically. We use the flexibility inherent in this…
Classical Coulomb systems at equilibrium, bounded by a plane dielectric wall, are studied. A general two-point charge correlation function is considered. Valid for any fixed position of one of the points, a new relation is found between the…
We calculate the spatial correlation of electrons and positrons emitted by internal pair conversion of Coulomb excited nuclei in heavy ion collisions. The alignment or polarization of the nucleus results in an anisotropic emission of the…