相关论文: Exact Coulomb cutoff technique for supercell calcu…
Coupled cluster theory is one of the most popular post-Hartree-Fock methods for ab initio molecular quantum chemistry. The finite-size error of the correlation energy in periodic coupled cluster calculations for three-dimensional insulating…
We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…
A mapping is obtained relating analytical radial Coulomb systems in any dimension greater than one to analytical radial oscillators in any dimension. This mapping, involving supersymmetry-based quantum-defect theory, is possible for…
First principles methods based on periodic boundary conditions are used extensively by materials theorists. However, applying these methods to systems with confined electronic states entails the use of large unit cells in order to avoid…
With a super-high-efficient numerical algorithm, we are able to self-consistently calculate the Green's function in the renormalized-ring-diagram approximation for a two-dimensional electron system with long-range Coulomb interactions. The…
To numerically solve a generic elliptic equation on two-dimensional domains with rectangular Cartesian grids, we propose a cut-cell geometric multigrid method that features (1) general algorithmic steps that apply to two-dimensional…
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…
Based on a method developed earlier for a finite-dimensional mechanical system, the problem of path integral reduction for scalar electrodynamics is considered. Using the Coulomb gauge, the stochastic differential equations for the reduced…
Linear scaling quantum chemical methods for Density Functional Theory are extended to the condensed phase at the $\Gamma$-point. For the two-electron Coulomb matrix, this is achieved with a tree-code algorithm for fast Coulomb summation [J.…
Further developments are introduced in the theory of finite size errors in quantum many-body simulations of extended systems using periodic boundary conditions. We show that our recently introduced Model Periodic Coulomb interaction [A. J.…
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…
The phase space slicing method of two cutoffs for next-to-leading-order Monte-Carlo style QCD corrections has been applied to many physics processes. The method is intuitive, simple to implement, and relies on a minimum of process dependent…
We show that finite-range alternatives to the standard long-range BKS pair potential for silica might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is…
We present a fast algorithm to calculate Coulomb/exchange integrals of prolate spheroidal electronic orbitals, which are the exact solutions of the single-electron, two-center Schr\"odinger equation for diatomic molecules. Our approach…
We study three-body recombination in two dimensions for systems interacting via short-range two-body interactions in the regime of large scattering lengths. Using the adiabatic hyperspherical representation, we derive semi-analytical…
Superintegrable systems are a class of physical systems which possess more conserved quantities than their degrees of freedom. The study of these systems has a long history and continues to attract significant international attention. This…
We study the one-dimensional contact process in its quantum version using a recently proposed real space renormalisation technique for stochastic many-particle systems. Exploiting the duality and other properties of the model, we can apply…
A method to sum over logarithmic potential in 2D and Coulomb potential in 3D with periodic boundary conditions in all directions is given. We consider the most general form of unit cells, the rhombic cell in 2D and the triclinic cell in 3D.…
Using the specific model of a bilayer of classical charged particles (bilayer Wigner crystal), we compare the predictions for energies and pair distribution functions obtained by Monte Carlo simulations using three different methods…
A model based on the sudden approximation has been developed to describe high energy single nucleon removal reactions. Within this approach, which takes as its starting point the formalism of Hansen \cite{Anne2}, the nucleon-removal cross…