相关论文: Fully numerical electronic structure calculations …

We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions generated by Hartree-Fock and density functional theory, we…

We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…

We investigate a novel method of accurate calculation of the neutrinoless double-$\beta$ decay shell-model nuclear matrix elements for the experimentally relevant case of $^{76}$Ge. We demonstrate that with the new method the nuclear matrix…

We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…

The ground and some excited states of the Li atom in external uniform magnetic fields are calculated by means of our 2D mesh Hartree-Fock method for field strengths ranging from zero up to 2.35 10^8 T. With increasing field strength the…

Micro-Electro-Mechanical Systems (MEMS) normally have fixed or moving structures (plates or array of thin beams) with cross-sections of the order of microns and lengths of the order of tens or hundreds of microns. Electrostatic forces play…

In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less…

Methods based on the combination of the usual density functional theory (DFT) codes with the Hubbard models are widely used to investigate the properties of strongly correlated materials. Using first-principle calculations we study the…

We report a direct lattice QCD calculation of the strange nucleon electromagnetic form factors $G_E^s$ and $G_M^s$ in the kinematic range $0 \leq Q^2 \lesssim 1.2\: {\rm GeV}^2$. For the first time, both $G_E^s$ and $G_M^s$ are shown to be…

We report the results of theoretical investigation of electronic structure of ThF$^+$ cation which is one of the most interesting systems to search for the electron electric dipole moment (eEDM) [H. Loh, K.C. Cossel, M.C. Grau, K.-K. Ni,…

Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…

First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…

We present the equation of state of infinite neutron matter as obtained from highly-realistic Hamiltonians that include nucleon-nucleon and three-nucleon coordinate-space potentials. We benchmark three independent many-body methods:…

In this paper, we consider the Dirac-Coulomb equation for many-particles, to describe the interaction between electrons in the system having many electrons. The four-component wave function will expanding into a finite basis-set, using…

We report results from an efficient, robust, ab-initio method for self-consistent calculations of electronic and structural properties of Ge. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential…

The strong interaction, i.e., quantum chromodynamics at the low energy nuclear regime, is notoriously known to be challenging for predictive modeling. Here, we use the simplest possible nuclear effective field theory (EFT), and show that in…

Present day electromagnetic field calculations have limitations that are due to techniques employing edge-based discretization methods. While these vector finite element methods solve the issues of tangential continuity of fields and the…

GdN bulk is studied with the local density approximation, on the Hartree-Fock level, and on the level of the hybrid functional B3LYP. A local basis set formalism is used, as implemented in the present CRYSTAL06 release. It is demonstrated…

We present a novel framework for Finite Element Particle-in-Cell methods based on the discretization of the underlying Hamiltonian structure of the Vlasov-Maxwell system. We derive a semi-discrete Poisson bracket, which retains the defining…

A version of the configuration interaction method, which has been recently developed to deal with large number of valence electrons, has been used to calculate magnetic dipole and electric quadrupole hyperfine structure constants for a…