Related papers: Electrostatic Energy Calculations for Molecular Dy…
In the simulation of biological molecules, it is customary to impose constraints on the fastest degrees of freedom to increase the time step. The evaluation of the involved constraint forces must be performed in an efficient manner, for…
We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary…
An important ingredient for applications of nuclear physics to e.g. astrophysics or nuclear energy are the cross sections for reactions of neutrons with rare isotopes. Since direct measurements are often not possible, indirect methods like…
A new algorithm to calculate Coulomb wave functions with all of its arguments complex is proposed. For that purpose, standard methods such as continued fractions and power/asymptotic series are combined with direct integrations of the…
A technique to deal with Coulomb electron distortions in the analysis of (e,e'p) reactions is presented. Thereby, no approximations are made. The suggested technique relies on a partial-wave expansion of the electron wave functions and a…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
Ab initio methods for electronic structure of molecules have reached a satisfactory accuracy for calculation of static properties, but remain too expensive for quantum dynamical calculations. We propose an efficient semiclassical method for…
New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use…
We present a technique to efficiently compute long-range interactions in systems with periodic boundary conditions. We extend the well-known Ewald method by using a linear combination of screening Gaussian charge distributions instead of…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
The analysis of correlation energy of the simplest first approximation of a variational method for the intrashell states of two-electron atoms is the purpose of the present work. This method allows to divide energy of atom on Coulomb and…
We review a family of local algorithms that permit the simulation of charged particles with purely local dynamics. Molecular dynamics formulations lead to discretizations similar to those of ``particle in cell'' methods in plasma physics.…
The low-frequency electric microfield distribution in a Coulomb plasma is calculated for various plasma parameters, from weak to strong Coulomb coupling and from zero to strong electron screening. Two methods of numerical calculations are…
We present a general method for determining screened Coulomb parameters in molecular assemblies, in particular organic molecular crystals. This allows us to calculate the interaction parameters used in a generalized Hubbard model…
Energy-dependent sum rules are useful tools in many fields of physics. In nuclear physics, they typically involve an integration of the response function over the nuclear spectrum with a weight function composed of integer powers of the…
A method is given for estimating clamped plane elastica. Arguments are made, and evidence is provided by way of illustrative examples, suggesting that the new method is quicker and more robust than standard discretisation, and more likely…
The ENUF method, i.e., Ewald summation based on the Non-Uniform FFT technique (NFFT), is implemented in Dissipative Particle Dynamics (DPD) simulation scheme to fast and accurately calculate the electrostatic interactions at mesoscopic…
In this work we provide a step by step derivation of an angular--averaged Ewald potential suitable for numerical simulations of disordered Coulomb systems. The potential was first introduced by E.\,Yakub and C.\,Ronchi without a clear…
The formalism of Supersymmetric Quantum Mechanics supplies a trial wave function to be used in the Variational Method. The screened Coulomb potential is analysed within this approach. Numerical and exact results for energy eigenvalues are…
Bohr's model agreed with the hydrogen spectrum results, but did not agree with the spectrum of Helium. Here we show that Bohr's model-based methods can calculate the experimental value (-79.005 eV) of Helium ground state energy correctly.…