Related papers: Electronic structure calculations with interpolati…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…
Herein, we present analytical solutions for the electronic energy eigenvalues of the hydrogen molecular ion H2+, namely the one-electron two-fixed-center problem. These are given for the homonuclear case for the countable infinity of…
The pseudoperturbative shifted-l expansion technique (PSLET) is introduced to determine nodeless states of the 2D Schrodinger equation with an arbitrary cylindrically symmetric potentials. Exact energy eigenvalues and eigenfunctions for the…
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…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The…
Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe in detail how this basis set can be used to obtain a highly…
The electric dipole polarizabilities of $^3$H, $^3$He, and $^4$He are calculated directly using the Schr\"odinger equation with the latest generation of two- and three-nucleon interactions. These polarizabilities are necessary in order to…
The representation of solutions of Maxwell's equations as superpositions of scalar wavelets with vector coefficients developed earlier is generalized to wavelets with polarization, which are matrix-valued. The construction proceeds in four…
We present a unified variational treatment of the electric quadrupole (E2) matrix elements, Einstein coefficients, and line strengths for general open-shell diatomic molecules in the general purpose diatomic code \Duo. Transformation…
The pseudospectral method is a powerful tool for finding highly precise solutions of Schr\"{o}dinger's equation for few-electron problems. We extend the method's scope to wave functions with non-zero angular momentum and test it on several…
[New and updated results were published in Nature Chemistry, doi:10.1038/s41557-020-0544-y.] The electronic Schr\"odinger equation describes fundamental properties of molecules and materials, but can only be solved analytically for the…
We study the three-body Coulomb problem in two dimensions and show how to calculate very accurately its quantum properties. The use of a convenient set of coordinates makes it possible to write the Schr\"{o}dinger equation only using…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
Calculations of the ground state of inhomogeneous many-electron systems involve a solving of the Poisson equation for Coulomb potential and the Schroedinger equation for single-particle orbitals. Due to nonlinearity and complexity this set…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
The direct transition-matrix approach to the description of the electric polarization of the quantum bound system of particles is used to determine the electric multipole polarizabilities of the hydrogen-like atoms. It is shown that in the…
In this paper, a quantum dot mathematical model based on a two-dimensional Schr\"odinger equation assuming the 1/r inter-electronic potential is revisited. Generally, it is argued that the solutions of this model obtained by solving a…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
The numerical solution of eigenvalue problems is essential in various application areas of scientific and engineering domains. In many problem classes, the practical interest is only a small subset of eigenvalues so it is unnecessary to…