Related papers: Thomas-Fermi generalized approach for studying sys…
Equilibrium thermodynamics is grounded in the law of energy conservation, with a specific focus on how systems exchange energy with their environment during transitions between equilibrium states. These transitions are typically…
Simulating percolation and critical phenomena of labelled species inside films composed of single-component linear homogeneous macromolecules using molecular Monte Carlo method in 3 dimensions, we study dependence of these conducting…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
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…
Using the Thomas-Fermi approximation, we show that an interacting two dimensional electron gas may be described in terms of fractional exclusion statistics at zero and finite temperatures when the interaction has a short-range component. We…
Uniform semiclassical approximations for the number and kinetic-energy densities are derived for many non-interacting fermions in one-dimensional potentials with two turning points. The resulting simple, closed-form expressions contain the…
The micromechanics of a variety of systems experiencing a structural arrest due to their high density could be unified by a thermodynamic framework governing their approach to 'jammed' configurations. The mechanism of supporting an applied…
The exchange of energy between a classical open system and its environment can be analysed for a single run of an experiment using the phase space trajectory of the system. By contrast, in the quantum regime such energy exchange processes…
We introduce an extension of the non-equilibrium dynamical mean field theory to incorporate the effects of static random disorder in the dynamics of a many-particle system by integrating out different disorder configurations resulting in an…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
We derive the transient-time correlation function (TTCF) expression for the computation of phase variables of inhomogenous confined atomistic fluids undergoing boundary-driven planar shear (Couette) flow at constant pressure. Using…
We study normal state properties of an interacting Fermi gas in an isotropic harmonic trap of arbitrary dimensions. We exactly calculate the first-order perturbation terms in the ground state energy and chemical potential, and obtain simple…
We calculate analytically the effective mass and the quasiparticle renormalization factor in an electron liquid with long-range Coulomb interactions between electrons in two and three dimensions in the leading order density expansion. We…
The impact of leading collective electronic fluctuations on a free energy of a prototype 1D model for molecular systems is considered within the recently developed Fluctuating Local Field (FLF) approach. The FLF method is a non-perturbative…
In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…
The paper contains an application of the generalized lattice model to multicomponent systems with internal degrees of freedom. The short-range inter-atomic repulsions and smooth long-range parts of the inter-atomic potentials are considered…
A statistical approach to the description of the thermodynamic properties of the Fermi particle system occupying a half-space over a plane of finite size in a uniform external field is proposed. The number of particles per unit area is…
Motivated by the famous and pioneering mathematical works by Perelman, Hamilton, and Thurston, we introduce the concept of using modern geometrical mathematical classifications of multi-dimensional manifolds to characterize electronic…
We investigate the effect of the metallic character of solid substrates on solid-liquid interfacial thermodynamics using molecular simulations. Building on the recent development of a semi-classical Thomas-Fermi model to tune the…
In this study, we delve into the intricate mathematical frameworks essential for the renormalization of effective elastic models within complex physical systems. By integrating advanced tools such as Laurent series, residue theorem, winding…