相关论文: Reciprocity Theorems for Ab Initio Force Calculati…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
From the principle of maximum entropy for a closed system in thermal equilibrium, for the first instance a clear relation is shown to exist between total entropy S (in terms of arrangements of particles) and the classical expression for the…
The Toda criterion of the Gaussian curvature is applied to calculate analytically the transition energy from regular to chaotic motion in a schematic model describing the interaction between collective dipole and quadrupole modes in atomic…
Quantum forces are long-range interactions originating from vacuum fluctuations of mediator fields. Such forces inevitably arise between ordinary matter particles whenever they couple to light mediator species. Conventional computations of…
We derive exact expressions for the scalar and electromagnetic self-forces and self-torques acting on arbitrary static extended bodies in arbitrary static spacetimes with any number of dimensions. Non-perturbatively, our results are…
The dynamical and radiative features of an excited system of two identical atoms are analysed. The metastability of the system, the directionality of its emission and its internal forces are studied. Closed-form expressions are derived for…
The Casimir force between two parallel uncharged closely spaced metallic plates is evaluated in ways alternatives to those usually considered in the literature. In a first approximation we take in account the suppressed quantum numbers of a…
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…
A linear scaling method for calculation of the static {\em ab inito} response within self-consistent field theory is developed and applied to calculation of the static electric polarizability. The method is based on density matrix…
The energy levels of hydrogen and helium atoms in strong magnetic fields are calculated in this study. The current work contains estimates of the binding energies of the first few low-lying states of these systems that are improvements upon…
The capacitance of an arbitrarily shaped object is calculated with the same second-kind integral equation method used for computing static and dynamic polarizabilities. The capacitance is simply the dielectric permittivity multiplied by the…
Background. One important ingredient for many applications of nuclear physics to astrophysics, nuclear energy, and stockpile stewardship are cross sections for reactions of neutrons with rare isotopes. Since direct measurements are often…
We investigate the problem of how to obtain the force field between atoms of an experimentally determined structure. We show how this problem can be efficiently solved, even at finite temperature, where the position of the atoms differs…
Two main approaches in particle-based simulations for modeling a charged surface are using explicit, discrete charges and continuum, uniform charges. It is well-known that these two approaches could lead to substantially distinct ionic…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
An ab initio quantum Monte Carlo method is introduced for calculating total rates of muon weak capture in light nuclei with mass number $A \leq 12$. As a first application of the method, we perform a calculation of the rate in $^4$He in a…
Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT). Within APDFT, atomic energies and electron densities in molecules are…
We compute the force acting on a free, static electric charge outside a uniform dielectric sphere. We view this force as a self-interaction force, and compute it by applying the Lorentz force directly to the charge's electric field at its…
Author presents mathematical model for acting-on-a-distance attractive and repulsive forces based on propagation of energy waves that produces Newton expression for gravitational and Coulomb expression for electrostatic forces. Model uses…
We develop a scheme to exactly evaluate the correlation energy in the random-phase approximation, based on linear response theory. It is demonstrated that our formula is completely equivalent to a contour integral representation recently…