相关论文: Realistic interatomic potential for MD simulations
A method for the calculation of elastic constants in the NVT ensamble, using molecular dynamics (MD) simulation with a realistic many-body embedded-atom-model (EAM) potential, is studied in detail. It is shown that in such NVT MD…
The nucleon differential elastic scattering cross sections, the total proton reaction cross sections, and the single-particle energies of nucleon bound states for 40Ca, 90Zr and 208Pb are reanalyzed in terms of the dispersive optical model…
We demonstrate that $V^{N-M}$ approximation is a good starting point for the configuration interaction calculations for many-electron atoms and ions. $N$ is the total number of electrons in the neutral atom, $M$ is the number of valence…
A convenient scheme is presented for calculating potential energy of van der Waals interacting bilayer graphene and other similar 2D compounds. It is based on the notion of the existence of two types of local symmetry of carbon atoms…
We calculate the one-electron spectral function of the attractive-U Hubbard model in two dimensions. We work in the intermediate coupling and low density regime and evaluate analytically the self-energy. The results are obtained in a…
We describe an efficient algorithm to compute a large number of baryon-baryon interactions from $NN$ to $\Xi\Xi$ by means of HAL QCD method, which lays the groundwork for the nearly physical point lattice QCD calculation with volume…
We find the numerically exact partition potential for 1-D systems of interacting electrons designed to model diatomic molecules. At integer fragment occupations, the kinetic contribution to the partition potential develops sharp features in…
The energy- and density-dependent single-particle potential for nucleons is constructed in a medium of infinite isospin-symmetric nuclear matter starting from realistic nuclear interactions derived within the framework of chiral effective…
Evaluation of internal energy and the inter-atomic or ionic interactions in a crystal lattice usually requires precise calculation of lattice sums. This in the case of small nano-particles (as space-limited domains) presents several…
Fully numerical mesh solutions of 2D and 3D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of…
The operation of a novel nonvolatile memory device based on a conductive ferroelectric/non-ferroelectric thin film multilayer stack is simulated numerically. The simulation involves the self-consistent steady state solution of Poisson's…
We investigate the interaction potential of superconducting vortices at the full quantum level. We formulate the interaction potential in a constrained path integral and calculate it by the quantum Monte Carlo simulation. The vortex-vortex…
In non-relativistic Brueckner calculations of nuclear matter, the self-consistent single particle potential is strongly momentum dependent. To simplify the calculations, a parabolic approximation is often used in the literature. The…
Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-energy electrons, is difficult to model with standard quantum-chemical methods because the involved anions are not bound but subject to autodetachment.…
A method of determination of the real part of the elastic scattering amplitude is examined for high energy proton-proton and proton-nuclei elastic scattering at small momentum transfer. The method allows to decrease the number of model…
We develop and compare four interatomic potentials for iron: a simple machine-learned embedded atom method (EAM) potential, a potential with machine-learned two- and three-body-dependent terms, a potential with machine-learned EAM and…
Radiative capture reactions for low energy protons have been theoretically studied for Ni and Cu isotopes using the microscopic optical model. The optical potential has been obtained in the folding model using different microscopic…
A formula for potential U of the He-4--He-4 interaction in the liquid state is obtained by the direct electromagnetic computation as a function of the interatomic distance R. The potential decreases exponentially at large R. The further…
Within the framework of non-relativistic quantum mechanics, the ro-vibrational energy spectra of the improved deformed exponential-type potential model are obtained using the Greene-Aldrich approximation scheme and an appropriate coordinate…
The cross sections are calculated for the both elastic and inelastic scattering of 6He from 12C and 4He. A phenomenological optical potential is used to describe the elastic scattering. 4He is taken as spherical and inelastic couplings to…