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A DFT study of the synthesized MAX phase Zr2SeC has been carried out for the first time to explore its physical properties for possible applications in many sectors. The studied properties are compared with prior known MAX phase Zr2SC. The…

The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct {\em ab initio} methods over a wide range of pressures and temperatures relevant to the Earth's core. The {\em ab initio}…

We study the finite-size effects for the thermal QCD Deconfinement Phase Transition (DPT), and use a numerical finite size scaling analysis to extract the scaling exponents characterizing its scaling behavior when approaching the…

We consider the D1Q3 lattice Boltzmann scheme with an acoustic scale for the simulation of diffusive processes. When the mesh is refined while holding the diffusivity constant, we first obtain asymptotic convergence. When the mesh size…

The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. In this Part~II of a…

Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…

First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…

With the advent of new synthesis and large-scale production technologies, nanostructured gas-adsorbent materials (GAM) like carbon nanocomposites and metal-organic frameworks are becoming increasingly more influential in our everyday lives.…

A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…

A generalization of the Density Functional Theory is proposed. The theory developed leads to single-particle equations of motion with a quasi-local mean-field operator, which contains a quasi-particle position-dependent effective mass and a…

High-temperature series are computed for a generalized $3d$ Ising model with arbitrary potential. Two specific ``improved'' potentials (suppressing leading scaling corrections) are selected by Monte Carlo computation. Critical exponents are…

This paper is devoted to study the asymptotic expansion of the heat trace of the Dirichlet-to-Neumann map for the thermoelastic equation on a Riemannian manifold with doundary. By providing a method we can obtain all the coefficients of the…

We use first-principles theory to show that the ingredients assumed to be essential to the occurrence of negative thermal expansion (NTE) -- rigid unit phonon modes with negative Gr\"{u}neisen parameters -- are neither sufficient nor…

Recently a novel approach to find approximate exchange-correlation functionals in density-functional theory (DFT) was presented (U. Mordovina et. al., JCTC 15, 5209 (2019)), which relies on approximations to the interacting wave function…

We explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…

ZrW2O8 exhibits isotropic negative thermal expansions over its entire temperature range of stability, yet so far its physical properties and mechanism have not been fully addressed. In this article, the electronic structure, elastic,…

Density-functional Theory (DFT) approaches have recently been used to judge the topological order of various materials despite its well-known band gap underestimation. Use of the more accurate quasi-particle GW approach reveals here few…

Understanding many processes, e.g. fusion experiments, planetary interiors and dwarf stars, depends strongly on microscopic physics modeling of warm dense matter (WDM) and hot dense plasma. This complex state of matter consists of a…

Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…

Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement…