Related papers: Reciprocity Theorems for Ab Initio Force Calculati…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…
Based on the reciprocity theorem, we present a formalism to calculate the power emitted by a dipole source into a particular propagating mode leaving an open optical system. The open system is completely arbitrary and the approach can be…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
Microscopic nuclear theory is based on the tenet that atomic nuclei can be accurately described as collections of point-like nucleons interacting via two- and many-body forces obeying nonrelativistic quantum mechanics -- and the concept of…
A generalized reciprocal theorem is formulated for the motion and hydrodynamic force moments of an active particle in an arbitrary background flow of a (weakly nonlinear) complex fluid. This formalism includes as special cases a number of…
The system of particles interacting via multibody interatomic potential of general form is considered. Possible variants of partition of the total force acting on a single particle into pair contributions are discussed. Two definitions for…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
In the first order of perturbation theory, the total energy of a diatomic molecule in the ground state is calculated taking into account the Pauli principle and plasma oscillations of atomic electrons. The Fourier component of the potential…
We propose a new Monte Carlo method called the pinhole trace algorithm for {\it ab initio} calculations of the thermodynamics of nuclear systems. For typical simulations of interest, the computational speedup relative to conventional…
Accurate ab initio calculations are of fundamental importance in physics, chemistry, biology, and materials science, which have witnessed rapid development in the last couple of years with the help of machine learning computational…
We present a new method to calculate the total ion-ion interaction potential in terms of building blocks which we refer to as "single-particle interaction potentials". This allows also to compose the separate contributions from neutrons and…
We describe a simple method to determine, from ab initio calculations, the complete orientation-dependence of interfacial free energies in solid-state crystalline systems. We illustrate the method with an application to precipitates in the…
Evaluation of internal energy and the inter-atomic or ionic interactions in a crystal lattice usually requires precise calculation of lattice sums. This in the case of small nano-particles (as space-limited domains) presents several…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…
Ab initio quantum Monte Carlo (QMC) is a state-of-the-art numerical approach for evaluating accurate expectation values of many-body wavefunctions. However, one of the major drawbacks that still hinders widespread QMC applications is the…
We study the electromagnetic fields of an arbitrarily moving charged particle and the radiation reaction on the charged particle using a novel approach. We first show that the fields of an arbitrarily moving charged particle in an inertial…
We derive the non-retarded energy shift of a neutral atom for two different geometries. For an atom close to a cylindrical wire we find an integral representation for the energy shift, give asymptotic expressions, and interpolate…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
We discuss the current status of a computational approach which allows to evaluate the dielectric matrix, and hence electronic excitations like optical properties, including local field and excitonic effects. We introduce a recent numerical…