Related papers: Solving One-Electron Systems in a Novel Gaussian-S…
We investigate the use of the sinc collocation and harmonic oscillator bases for solving a two-particle system bound by a Gaussian potential described by the radial Schr\"odinger equation. We analyze the properties of the bound state wave…
The $He^+$ ion on a plane subject to a constant magnetic field $B$ perpendicular to the plane is considered taking into account the finite nuclear mass. Factorization of eigenfunctions permits to reduce the four-dimensional problem to…
We study the geometric particle-in-cell methods for an electrostatic hybrid plasma model. In this model, ions are described by the fully kinetic equations, electron density is determined by the Boltzmann relation, and space-charge effects…
We present a linear scaling formulation for the solution of the all-electron Coulomb problem in crystalline solids. The resulting method is systematically improvable and well suited to large-scale quantum mechanical calculations in which…
To calculate the magnetic ground state of nanoparticles we present a self-consistent first principles method in terms of a fully relativistic embedded cluster multiple scattering Green's function technique. Based on the derivatives of the…
The ground state properties of a single-component one-dimensional Coulomb gas are investigated. We use Bose-Fermi mapping for the ground state wave function which permits to solve the Fermi sign problem in the following respects (i) the…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
Single trapped ions are ideal systems in which to test atomic physics at high precision: they are effectively isolated atoms held at rest and largely free from perturbing interactions. This thesis describes several projects developed to…
By Using the variational Monte Carlo (VMC) method, we calculate the 1s{\sigma}_g state energies, the dissociation energies and the binding energies of the hydrogen molecule and its molecular ion in the presence of an aligned magnetic field…
The Dirac equation for an electron in two spatial dimensions in the Coulomb and homogeneous magnetic fields is discussed. For weak magnetic fields, the approximate energy values are obtained by semiclassical method. In the case with strong…
Single-center two-electron integration is an important core technology in ab initio calculation of atomic and molecular structures. Therefore, this paper reviews and optimizes the method of Zhao et al., and draws a conclusion: Because this…
The electronic energy spectrum of graphene electron subjected to a homogeneous magnetic field in the presence of a charged Coulomb impurity is studied analytically within two-dimensional Dirac-Weyl picture by using variational approach. The…
A possibility to perform single-electron computing without dissipation in the array of tunnel-coupled quantum dots is studied theoretically, taking the spin gate NOT (inverter) as an example. It is shown that the logical operation can be…
We present a new pseudospectral algorithm for the calculation of the structure of atoms in strong magnetic fields. We have verified this technique for one, two and three-electron atoms in zero magnetic fields against laboratory results and…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
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…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
Historically, electron spin resonance (ESR) has provided excellent insight into the electronic, magnetic, and chemical structure of samples hosting spin centers. In particular, the hyperfine interaction between the electron and the nuclear…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
The lowest bound states of the hydrogen negative ion and negative donor systems in a homogeneous magnetic field are investigated theoretically via a full configuration interaction approach with an anisotropic Gaussian basis set. The broad…