Related papers: Correlated exponential functions in high precision…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
The theory of self-reciprocal functions is applied to the study Mordell type integrals. We find two particular eigenfunctions of the double cosine Fourier transform and then use them to evaluate certain one- and two-dimensional Mordell type…
The state of the art for integral evaluation is that analytical solutions to integrals are far more useful than numerical solutions. We evaluate certain integrals analytically that are necessary in some approaches in quantum chemistry. In…
In the present paper, we develop a semiclassical quasi-static model accounting for molecular double ionization in an intense laser pulse. With this model, we achieve insight into the dynamics of two highly-correlated valence electrons under…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
A method for calculating the electronic levels in the compact superheavy nuclear quasi-molecules, based on solving the two-center Dirac equation using the multipole expansion of two-center potential, is developed. For the internuclear…
The rigorous two-center approach based on the dual-kinetically balanced finite-basis-set expansion is applied to one-electron, heteronuclear diatomic Bi-Au, U-Pb, and Cf-U quasimolecules. The obtained $1\sigma$ ground-state energies are…
We establish a link between quantum mechanical molecular simulations and the transfer matrix of a molecule. The transfer matrix (T-matrix) of an object provides a complete description of its electromagnetic response. Once the T-matrices of…
Several new formulas are developed that enable the evaluation of a family of definite integrals containing the product of two Whittaker W-functions. The integration is performed with respect to the second index, and the first index is…
We give an overview of recent advances in analysis of equations of electrodynamics with the aid of biquaternionic technique. We discuss both models with constant and variable coefficients, integral representations of solutions, a numerical…
We analyze wave functions constructed as a sum of product of two-electron functions, or as a polynomial of geminals, to investigate their ability to represent the ground state of a strongly correlated few-body system. The known difficulty…
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…
In principle, many-electron correlation energy can be precisely computed from a reduced Wigner distribution function ($\mathcal{W}$) thanks to a universal functional transformation ($\mathcal{F}$), whose formal existence is akin to that of…
The potential curve, dissociation energy, equilibrium internuclear distance, and spectroscopic constants for the ground state of the Ca2 molecule are calculated with the help of the generalized relativistic effective core potential method…
Periodic configurations of electrodes, in particular of microelectrodes, have been of interest since the advent of microfabrication. In this report, theory which is common to any periodic cell (or any cell that can be extended periodically)…
We investigate whether the entropic regularisation of the strictly-correlated-electrons problem can be used to build approximations for the kinetic correlation energy functional at large coupling strengths and, more generally, to gain new…
Memory function formalism or projection operator technique is an extremely useful method to study the transport and optical properties of various condensed matter systems. A recent revival of its uses in various correlated electronic…
In this work a general approach to compute a compressed representation of the exponential $\exp(h)$ of a high-dimensional function $h$ is presented. Such exponential functions play an important role in several problems in Uncertainty…
We introduce two new approximation methods for the numerical evaluation of the long-range Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interactions arising in…