Related papers: A Finite-Size Supercell Correction Scheme for Char…
A common approach for generating an anisotropic mesh is the M-uniform mesh approach where an adaptive mesh is generated as a uniform one in the metric specified by a given tensor M. A key component is the determination of an appropriate…
An accurate non-gradient-expansion based correction to Thomas--Fermi is developed using solvable model. The used model is a system of $N$ non-interacting electrons moving independently in the Coulomb field of the nuclear charge. The…
Small system sizes are a well known source of error in DFT calculations, yet computational constraints frequently dictate the use of small supercells, often as small as 96 atoms in oxides and compound semiconductors. In ionic compounds,…
Analytical expressions for the binding energy of electrons and positrons in dielectric clusters, analysed in this work, neglect the elastic effects. Therefore, we present the density-functional theory for neutral liquid clusters that…
Energy conserving particle-in-cell schemes are constructed for a class of reduced relativistic Vlasov--Maxwell equations of laser-plasma interaction. Discrete Poisson equation is also satisfied by the numerical solution. Specifically,…
The exact finite-size corrections to the free energy $F$ of the dimer model on lattice $\mathcal{M} \times \mathcal{N}$ with cylindrical boundary conditions have been derived for three cases where the lattice is completely covered by…
Phase transition problems on curved surfaces can lead to a panopticon of fascinating patterns. In this paper we consider finite element approximations of phase field models with a spatially inhomogeneous and anisotropic surface energy…
The finite volume correction for a mean-field monomer-dimer system with an attractive interaction are computed for the pressure density, the monomer density and the susceptibility. The results are obtained by introducing a two-dimensional…
We study the effects of superconducting pairing in small metallic grains. We show that in the limit of large Thouless conductance one can explicitly determine the low energy spectrum of the problem as an expansion in the inverse number of…
First-order energy dissipative schemes in time are available in literature for the Poisson-Nernst-Planck (PNP) equations, but second-order ones are still in lack. This work proposes novel second-order discretization in time and finite…
This paper proposes an original adaptive refinement framework using Radial Basis Functions-generated Finite Differences method. Node distributions are generated with a Poisson Disk Sampling-based algorithm from a given continuous density…
We compare convergence of isogeometric analysis (IGA), a spline modification of finite element method (FEM), with FEM in the context of our real space code for ab-initio electronic structure calculations of non-periodic systems. The…
We study the problem of self-energy of charges in higher dimensional static spacetimes. Application of regularization methods of quantum field theory to calculation of the classical self-energy of charges leads to model-independent results.…
We investigate thermal rectification in nanoporous silicon using a semi-classical Monte Carlo (MC) simulation method. We consider geometrically asymmetric nanoporous structures, and investigate the combined effects of porosity, inter-pore…
We consider a generalized Lieb-Liniger model, describing a one-dimensional Bose gas with all its conservation laws appearing in the density matrix. This will be the case for the generalized Gibbs ensemble, or when the conserved charges are…
We present model equations for the trapping and accumulation of particles in a short cylindrical channel with nanostructured inner walls when a fluid passes through, carrying a moderate load of impurities. The basic ingredient of the model…
The semi-classical Wigner-Kirkwood $\hbar$ expansion method is used to calculate shell corrections for spherical and deformed nuclei. The expansion is carried out up to fourth order in $\hbar$. A systematic study of Wigner-Kirkwood averaged…
Scaling of the behavior of a nanodevice means that the device function (selectivity) is a unique smooth and monotonic function of a scaling parameter that is an appropriate combination of the system's parameters. For the uniformly charged…
We propose a nonlinear Discrete Duality Finite Volume scheme to approximate the solutions of drift diffusion equations. The scheme is built to preserve at the discrete level even on severely distorted meshes the energy / energy dissipation…
In this paper, we study a priori error estimates for the finite element approximation of the nonlinear Schr\"{o}dinger-Poisson model. The electron density is defined by an infinite series over all eigenvalues of the Hamiltonian operator. To…