Related papers: Prediction of many-electron wavefunctions using at…
Ab initio calculations including electron correlation are still extremely costly except for the smallest atoms and molecules. Therefore, our purpose in the present study is to employ a bond-order correlation approach to obtain, via…
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…
In the regime where traditional approaches to electronic structure cannot afford to achieve accurate energy differences via exhaustive wave function flexibility, rigorous approaches to balancing different states' accuracies become…
Electron collisions with O$_2$ at scattering energies below 1 eV are studied in the fixed-nuclei approximation for a range of internuclear separations using the ab initio molecular R-matrix method. The $^2\Pi_g$ scattering eigenphases and…
The finite-basis, pair formulation of the Spectral Theory of chemical bonding is briefly surveyed. Solutions of the Born-Oppenheimer polyatomic Hamiltonian totally antisymmetric in electron exchange are obtained from diagonalization of an…
The realization of mixtures of excitons and charge carriers in van-der-Waals materials presents a new frontier for the study of the many-body physics of strongly interacting Bose-Fermi mixtures. In order to derive an effective low-energy…
Fully numerical mesh solutions of 2D and 3D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
The nodal structure of bound-state wave functions for one-dimensional quantum systems with quartic energy-momentum dispersion and polynomial potentials is analysed by using the semiclassical approximation and variational approach. For…
Wave functions based on electron-pair states provide inexpensive and reliable models to describe quantum many-body problems containing strongly-correlated electrons, given that broken-pair states have been appropriately accounted for by,…
The recently developed semistochastic heat-bath configuration interaction (SHCI) method is a systematically improvable selected configuration interaction plus perturbation theory method capable of giving essentially exact energies for…
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…
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,…
Electronic correlation is a complex many-body effect and the correlation energy depends on the specific electronic structure and spatial distribution of electrons in each atom and molecule. Although the total correlation energy in an atom…
We calculate the electronic wave-function for a phosphorus donor in silicon by numerical diagonalisation of the donor Hamiltonian in the basis of the pure crystal Bloch functions. The Hamiltonian is calculated at discrete points localised…
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…
In this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the…
In this work, we used a tool of conventional Nikiforov-Uvarov method to determine bound state solution of Schrodinger equation with quantum interaction potential called Hulthen-Yukawa inversely quadratic potential (HYIQP). We obtained the…
We present a plane wave/pseudopotential implementation of the method to calculate electron transport properties of nanostructures. The conductance is calculated via the Landauer formula within formalism of Green's functions. Nonorthogonal…
The trajectory of motion of a scattering electron in the Coulomb potential from the wave function of the Schroedinger equation is presented in two ways, spherical polar coordinates and Temple coordinates, and is compared with each other and…