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Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we…
We present a first-principles computational study of solid 4He at T=0K and pressures up to 160GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom…
Ubiquitous van der Waals (vdW) interactions play a subtle yet crucial role in determining the precise atomic arrangements in solids, particularly in molecular crystals where these weak forces are the primary link between constituent…
We study the quantum transport through entropic barriers induced by hardwall constrictions of hyperboloidal shape in two and three spatial dimensions. Using the separability of the Schrodinger equation and the classical equations of motion…
A universal theoretical framework has been proposed that the solid-to-liquid glass transition and macromolecular motion within the entire temperature range from Tg to Tm and the liquid flow are absolutely determined by the intrinsic 8…
A new class of strongly infrared active structures is identified for phase III of compressed molecular H2 by constant-pressure ab initio molecular dynamics and density-functional perturbation calculations. These are planar quadrupolar…
In this work the induced van der Waals interaction between a pair of neutral atoms or molecules is considered by use of a statistical mechanical method. Commonly this interaction is obtained by standard quantum mechanical perturbation…
The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…
We investigate phase transitions and critical phenomena in Kerr-Newman-Anti de Sitter black holes in the framework of the geometry of their equilibrium thermodynamic state space. The scalar curvature of these state space Riemannian…
A systematic study of the leading isotropic van der Waals coefficients for the alkali-metal atom + molecule and molecule + molecule systems is presented. Dipole moments and static and dynamic dipole polarizabilities are calculated employing…
The hydrodynamic interpretation of quantum mechanics treats a system of particles in an effective manner. In this work, we investigate squeezed coherent states within the hydrodynamic interpretation. The Hamiltonian operator in question is…
The ability to reversibly toggle between two distinct states in a non-volatile method is important for information storage applications. Such devices have been realized for phase-change materials, which utilizes local heating methods to…
The article is devoted to numerical studies of atomic (metal) hydrogen with Path Integral Monte Carlo (PIMC) technique. The research is focused on the range of temperatures and densities where quantum statistics effects are crucial for…
Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finite-temperature properties were analyzed in the range from…
We investigate the effect of nuclear quantum effects (NQEs) of hydrogen atoms on the elasticity of ice VII at high pressure and ambient temperature conditions using ab initio path-integral molecular dynamics (PIMD) calculations. We find…
We have identified ultra-cold atoms in magneto-optical double-well potentials as a very clean setting in which to study the quantum and classical dynamics of a nonlinear system with multiple degrees of freedom. In this system, entanglement…
Classical molecular dynamics (MD) is a well established and powerful tool in various fields of science, e.g. chemistry, plasma physics, cluster physics and condensed matter physics. Objects of investigation are few-body systems and…
We study the phase behaviour of a fluid composed of particles which interact via a pair potential that is repulsive for large inter-particle distances, is attractive at intermediate distances and is strongly repulsive at short distances…
The nuclear liquid-gas transition at normal nuclear densities, $n \sim n_0 = 0.16$ fm$^{-3}$, and small temperatures, $T \sim 20$ MeV, has a large influence on analytic properties of the QCD grand-canonical thermodynamic potential. A…
The van der Waals (vdW) theory of fluids is the first and simplest theory that takes into account interactions between the particles of a system that result in a phase transition versus temperature. Combined with Maxwell's construction,…