Related papers: Extended Si defects
Measurements of energy separations in highly charged ions can in many cases nowadays be performed with very high accuracy, an accuracy that sometimes cannot be matched by the corresponding theoretical calcula- tions. Furthermore, it has…
Some typical kinetic energy integrals which arise in the application of extended Hylleraas-configuration interaction (E-Hy-CI) function in the framework of Rayleigh-Ritz method of variation, have been evaluated analytically for two-electron…
While recent work towards the development of tight-binding and ab-initio algorithms has focused on molecular dynamics, Monte Carlo methods can often lead to better results with relatively little effort. We present here a multi-step Monte…
The properties of neutral defects in SrTiO3 are calculated using the screened hybrid density functional of Heyd, Scuseria, and Ernzerhof. The formation energies, the crystal field splittings affecting the SrTiO3 band structure, and the…
We present a fully grid-based approach for solving Hartree-Fock and all-electron Kohn-Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
We extend the ideas of using AdS/CFT to calculate energy loss of extended defects in strongly coupled systems to general holographic metrics. We find the equations of motion governing uniformly moving defects of various dimension and…
Accurate investigations of quantum level energies in molecular systems are shown to provide a test ground to constrain the size of compactified extra dimensions. This is made possible by the recent progress in precision metrology with…
Energies of a certain class of fullerene molecules (elongated, contracted, and regular icosahedral fullerenes) are numerically calculated using a microscopic description of carbon-carbon bonding. It is shown how these results can be…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
This paper is devoted to study the energy problem in general relativity using approximate Lie symmetry methods for differential equations. We evaluate second-order approximate symmetries of the geodesic equations for the stringy charged…
A study of the effects of non-extensivity on the modelling of atomic physics in hot dense plasmas is proposed within Tsallis' statistics. The electronic structure of the plasma is calculated through an average-atom model based on the…
Spherical shaped Si quantum dots (QDs) embedded into the SiO2 substrate are considered in the single sub-band effective mass approach. Nonparabolicity of the Si conduction band is described by the energy dependence of electron effective…
We report calculation of the energy spectrum and the spectroscopic properties of the superheavy element ion: Rf^+. We use the 4-component relativistic Dirac-Coulomb Hamiltonian and the multireference configuration interaction (MRCI) model…
A novel hybrid scheme is proposed. The {\it ab initio} LDA calculation is used to construct the Wannier functions and obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the…
The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
The XY model with quenched random phase shifts is studied by a T=0 finite size defect energy scaling method in 2d and 3d. The defect energy is defined by a change in the boundary conditions from those compatible with the true ground state…
The total energy differences between various SiC polytypes (3C, 6H, 4H, 2H, 15R and 9R) were calculated using the full-potential linear muffin-tin orbital method using the Perdew-Wang-(91) generalized gradient approximation to the…
The binding-energy differences for $^{163}\mathrm{Ho}^{q+}$ and $^{163}\mathrm{Dy}^{q+}$ ions with ionization degrees $q = 38$, $39$, and $40$ are calculated. The calculations are performed using the large-scale relativistic…