Related papers: Reciprocity Theorems for Ab Initio Force Calculati…
A theory is presented for a novel recursion method for O(N) ab initio tight-binding calculations. A long-standing problem of generalizing the recursion method to a non-orthogonal basis, which is a crucial step to make the recursion method…
It has been a long-standing challenge to accurately predict the properties of light nuclei and nuclear matter simultaneously in nuclear $ab\ initio$ calculations. In this Letter, we develop the relativistic quantum Monte Carlo methods for…
We propose a method for microscopic calculations of nuclear ground-state properties in the framework of density functional theory. We discuss how the density functional is equivalent to the effective action for the density, thereby…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
A formulation is developed for the calculation of the electromagnetic--fluctuation forces for dielectric objects of arbitrary geometry at small separations, as a perturbative expansion in the dielectric contrast. The resulting Lifshitz…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
We describe an efficient algorithm to compute forces in quantum Monte Carlo using adjoint algorithmic differentiation. This allows us to apply the space warp coordinate transformation in differential form, and compute all the 3M force…
The study of the magnetic properties of atoms and nuclei was performed. A linear dependence between the strength of the magnetic field at the nucleus and the effective charge divided by the major quantum number were analyzed and explained.…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
We present an efficient method to mix well converged ab initio forces with simpler and faster ones in molecular dynamics. While the cheap forces are evaluated every time step, the converged ones correct the trajectory only every n time…
The electromagnetic force on a polarizable particle is calculated in a covariant framework. Local equilibrium temperatures for the electromagnetic field and the particle's dipole moment are assumed, using a relativistic formulation of the…
This review presents some of the challenges in constructing models of atomic nuclei starting from theoretical descriptions of the strong interaction between nucleons. The focus is on statistical computing and methods for analyzing the link…
We discuss a new method to search for a new very weakly interacting light boson with extremely precise atomic spectroscopy, namely, the atomic clock. The contribution of the new physics may appear as the violation of a linear relation of…
Long-range forces up to next-to-leading order are computed in the framework of the Einstein-Maxwell-dilaton system by means of a semiclassical approach to gravity. As has been recently shown, this approach is effective if one of the masses…
We theoretically study the Casimir-Polder force on an atom in a arbitrary initial state in a rather general electromagnetic environment wherein the materials may have a nonreciprocal bianisotropic dispersive response. It is shown that under…
From Newtons third law, the principle of actio et reactio, we expect the forces between interacting particles to be equal and opposite. However, non-reciprocal forces can arise. Specifically, this has recently been shown theoretically in…
In Molecular Dynamics (MD), the forces applied to atoms derive from potentials which describe the energy of bonds, valence angles, torsion angles, and Lennard-Jones interactions of which molecules are made. These de finitions are classic;…
The self-force acting on a (scalar or electric) charge held in place outside a massive body contains information about the body's composition, and can therefore be used as a probe of internal structure. We explore this theme by computing…
A density-functional-theory based approach to efficiently compute numerically exact vibrational free energies - including anharmonicity - for chemically complex multicomponent alloys is developed. It is based on a combination of…
This paper deals with the complex problem of how to simulate multiparticle contacts. The collision process is responsible for the transfer and dissipation of energy in granular media. A novel model of the interaction force between particles…