Related papers: Electrostatic Energy Calculations for Molecular Dy…
In this work we apply Thompson's method (of the dimensions) to study the quantum electrodynamics (QED). This method can be considered as a simple and alternative way to the renormalisation group (R.G) approach and when applied to QED…
In electromagnetic statics, the standard procedure to determine the electric scalar potential or magnetic vector potential in a bounded space is to solve Poisson's equation subject to certain boundary conditions. On the other hand, as a…
Two independent calculations of proton-deuteron elastic scattering observables including Coulomb repulsion between the two protons are compared in the proton lab energy region between 3 MeV and 65 MeV. The hadron dynamics is based on the…
We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…
We have extended the multilevel summation (MLS) method, originally developed to evaluate long-range Coulombic interactions in molecular dynamics (MD) simulations [Skeel et al., J. Comput. Chem., 23, 673 (2002)], to handle dispersion…
We develop a covariant density matrix approach to kinetic theory of QED plasmas subjected into a strong external electromagnetic field. A canonical quantization of the system on space-like hyperplanes in Minkowski space and a covariant…
The problem of constructing a guaranteed convergent sequence of corrections to the Hartree--Fock ground state energy of a molecule without storing the many-electron wave function is considered. Several methods based on cumulants are…
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.…
For a class of semi-linear elliptic equations with critical Sobolev exponents and boundary conditions, we prove point-wise estimates for blowup solutions and energy estimates. A special case of this class of equations is a locally defined…
Exact calculation of electronic properties of molecules is a fundamental step for intelligent and rational compounds and materials design. The intrinsically graph-like and non-vectorial nature of molecular data generates a unique and…
A realistic evaluation of Coulomb potential has been made for some selected nuclei using the available model-independent data for the charge density and the recent development of Coulomb energy-density functional. Within the Woods-Saxon…
We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and…
Fast Ewald summation efficiently evaluates Coulomb interactions and is widely used in molecular dynamics simulations. It is based on a split into a short-range and a long-range part, where evaluation of the latter is accelerated using the…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
We generalize effective energy variational techniques to study appropriately quantized solitonic field configurations. Our approach rests on collective quantization ideas and is specifically designed for the numerical evaluation of soliton…
We evaluate, by means of variational calculations, the bound state energy E_B of a pair of charges located on the surface of a cylinder, interacting via Coulomb potential - e^2 / r . The trial wave function involves three variational…
We report a significant improvement of an approximate method of including electron Coulomb distortion in electron induced reactions at momentum transfers greater than the inverse of the size of the target nucleus. In particular, we have…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
We present new efficient (O(N log N)) methods for computing three quantities crucial to electronic structure calculations: the ionic potential, the electron-ion contribution to the Born-Oppenheimer forces, and the electron-ion contribution…
The repulsive Coulomb force poses severe challenges when describing $(d, p)$ reactions for highly charged nuclei as a three-body problem. Casting Faddeev-AGS equations in a Coulomb basis avoids introducing screening of the Coulomb force.…