Related papers: Radial Kohn-Sham problem via integral-equation app…
It is shown that the Schr\"{o}dinger nonrelativistic equation of a system of interacting particles is not a rigorously nonrelativistic equation since it is based on the implicit assumption of finiteness of the interaction propagation…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…
PT-symmetric solutions of Schrodinger equation are obtained for the Scarf and generalized harmonic oscillator potentials with the position-dependent mass. A general point canonical transformation is applied by using a free parameter. Three…
A recently formulated version of the eigenchannel method [R. Szmytkowski, Ann. Phys. (N.Y.) {\bf 311}, 503 (2004)] is applied to quantum scattering of Schr\"odinger particles from non-local separable potentials. Eigenchannel vectors and…
In this paper, we propose a decomposition approach for eigenvalue problems with spatial symmetries, including the formulation, discretization as well as implementation. This approach can handle eigenvalue problems with either Abelian or…
The Hartree-Fock-Rothaan equations are solved for He-like ions using the iterative self-consistent method. New complete and orthonormal sets of exponential-type orbitals are employed as the basis. These orbitals satisfy the orthonormality…
Traditionally, finite differences and finite element methods have been by many regarded as the basic tools for obtaining numerical solutions in a variety of quantum mechanical problems emerging in atomic, nuclear and particle physics,…
Data-driven reduced order models (ROMs) recently emerged as powerful tool for the solution of inverse scattering problems. The main drawback of this approach is that it was limited to the measurement arrays with reciprocally collocated…
A covariant non-local extention if the stationary Schr\"odinger equation is presented and it's solution in terms of Heisenbergs's matrix quantum mechanics is proposed. For the special case of the Riesz fractional derivative, the calculation…
We present the theoretical foundations and the implementation details of a density-functional approach for coupled photons, electrons, and effective nuclei in non-relativistic quantum electrodynamics. Starting point of the formalism is a…
We present the first full-potential method that solves the fully relativistic 4-component Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom-centered Gaussian-type orbitals (GTOs). Our GTO-based method…
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…
Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unrestricted KS formalisms, cases of both singlet-triplet and…
We present a procedure to solve the Schroedinger equation of two interacting electrons in a quantum dot in the presence of an external magnetic field within the context of quasi-exactly-solvable spectral problems. We show that the…
In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…
Resonant solutions of the quantum Schr\"odinger equation occur at complex energies where the S-matrix becomes singular. Knowledge of such resonances is important in the study of the underlying physical system. Often the Schr\"odinger…
A Kohn-Sham scheme based multi-task neural network is elaborated for the supervised learning of nuclear shell evolution. The training set is composed of the single-particle wave functions and occupation probabilities of 320 nuclei,…
The auxiliary functions provide efficient computation of integrals arising at the self-consistent field (SCF) level for molecules using Slater-type bases. This applies both in relativistic and non-relativistic electronic structure theory.…
We explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…