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For diatomic molecules and chains bound anharmonically by interactions such a the Lennard Jones and Morse potentials, we obtain analytical expressions for thermodynamic observables including the mean bond length, thermally averaged internal…
Relativistic calculations of the second- and third-order contributions in magnetic field to the Zeeman splitting in boronlike ions are presented for the wide range of nuclear charge numbers $Z=6$--$92$. The interelectronic-interaction…
We present an analysis and discuss consequences of the strong correlations of the configurational parts of pressure and energy in their equilibrium fluctuations at fixed volume reported for simulations of several liquids in the companion…
We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…
We establish a general relation between dispersion forces. First, based on QED in causal media, leading-order perturbation theory is used to express both the single-atom Casimir-Polder and the two-atom van der Waals potentials in terms of…
We have investigated by molecular dynamics method the influence of a finite number of particles used in computer simulations on fluctuations of thermodynamic properties. As a case study, we used the two-dimensional Lennard-Jones system. 2D…
The van der Waals potential of two atoms in the presence of an arbitrary arrangement of dispersing and absorbing magnetodielectric bodies is studied. Starting from a polarizable atom placed within a given geometry, its interaction with a…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
This report concerns the energy of neutron-matter for densities below $0.15 fm^{-3}$ and temperatures at and below $10 MeV$. Separable NN-interactions are obtained by inverse scattering from the experimental phase-shifts with specified…
Non-bonded potentials are included in most force fields and therefore widely used in classical molecular dynamics simulations of materials and interfacial phenomena. It is commonplace to truncate these potentials for computational…
The unique property of Coulomb interaction in strict one-dimensional (1D) system is revealed that the Coulomb repulsion energy of paired electrons is divergent. As consequences, electrons in 1D system can not doubly occupy the same spatial…
We study all known and as yet unknown forces between two neutral atoms, modeled as three dimensional harmonic oscillators, arising from mutual influences mediated by an electromagnetic field but not from their direct interactions. We allow…
We consider a system of $N$ spinless fermions, interacting with each other via a power-law interaction $\epsilon/r^n$, and trapped in an external harmonic potential $V(r) = r^2/2$, in $d=1,2,3$ dimensions. For any $0 < n < d+2$, we obtain…
The condensation energy of the homogeneous electron gas is calculated within the density functional theory for superconductors. Purely electronic considerations include the exchange energy exactly and the correlation energy on a level of…
In this review we consider those processes in condensed matter that involve the irreversible flow of energy between electrons and nuclei that follows from a system being taken out of equilibrium. We survey some of the more important…
The numerical integration of phase-field equations is a delicate task which needs to recover at the discrete level intrinsic properties of the solution such as energy dissipation and maximum principle. Although the theory of energy…
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors…
There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…
We present a systematic theoretical framework for investigating first-order electromagnetic (EM) perturbations induced by gravitational waves (GWs). Beginning with the covariant Maxwell equations, we derive the complete first-order…
We study first and second order theories of relativistic diffusion coupled to hydrodynamics under the approximation, valid at mid-rapidity in the RHIC and LHC, that conserved number densities are much smaller than the entropy density. We…