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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…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
We suggest an efficient method to resolve electronic cusps in electronic structure calculations by using an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases, containing up to…
We investigate the trion binding energy in a three-dimensional semiconductor, with bare Coulomb interaction between charges, and effective mass approximation for the electron and hole dispersion relations. This is done by making use of a…
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…
We investigate the electronic structure of the helium atom in a magnetic field b etween B=0 and B=100a.u. The atom is treated as a nonrelativistic system with two interactin g electrons and a fixed nucleus. Scaling laws are provided…
We present the positron coupled cluster singles and doubles (POS-CCSD) method to calculate positron binding energies in molecules. This framework treats electrons and positrons on an equal footing and includes up to simultaneous…
The effective crystal field Hamiltonian provides the key description of the electronic properties of single-ion magnets, but obtaining its parameters from ab initio computation is challenging. We introduce a simple approach to derive the…
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…
In this work we include electron-electron interaction beyond Hartree-Fock level in our non-equilibrium Green's function approach by a crude form of GW through the Single Plasmon Pole Approximation. This is achieved by treating all…
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
A new formalism to calculate electronic states of vacancies in diamond has been developed using many-body techniques.This model is based on prevoius molecular models but does not use configuration interaction and molecular orbital…
Spin resonance of single spin centers bears great potential for chemical structure analysis, quantum sensing and quantum coherent manipulation. Essential for these experiments is the presence of a two-level spin system whose energy…
We compute the ground state energy of two atoms in a one-dimensional geometry of a harmonic optical trap. We obtain a dependence of the energy on a one-dimensional scattering length, which corresponds to various strengths of the interaction…
The existence of the molecular ion $H_3^{++}$ in a magnetic field in a triangular configuration is revised. Variational method with an optimization of the form of the vector potential (gauge fixing) is used. It is shown that in the range of…
By the use of the variational method with exponential trial functions the upper and lower bounds of energy are calculated for a number of non-relativistic three-body Coulomb and nuclear systems. The formulas for calculation of upper and…
Since in periodic systems, a given element may be present in different spatial arrangements displaying vastly different physical and chemical properties, an elemental basis set that is independent of physical properties of materials may…
In previous research, we tested the wave function format of a linear combination of several antisymmetrized geminal power states. A numerical problem in the geminal matrices was noted, which made the total energies of electronic systems…
The compressibility of a two-dimensional electron system with spin in a spatially correlated random potential and a quantizing magnetic field is investigated. Electron-electron interaction is treated with the Hartree-Fock method. Numerical…