P. R. Levashov
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View article: One--Component Plasma Equation of State Revisited via Angular--Averaged Ewald Potential
One--Component Plasma Equation of State Revisited via Angular--Averaged Ewald Potential Open
We present analytic fits of classical one--component plasma (OCP) internal energy over a wide range of coupling parameter $0.01\leΓ\le 170$ using Monte--Carlo data in the thermodynamic limit. We extend the dataset obtained in [Demyanov and…
View article: Thermophysical properties of solid and liquid nickel near melting point
Thermophysical properties of solid and liquid nickel near melting point Open
Our study is devoted to the thermophysical properties of solid and liquid nickel in the vicinity of the melting point. For this purpose, we use a first-principles calculation method based on quantum molecular dynamics and experimental meas…
View article: Phase space path integral representation of the dynamic structure factor. Monte Carlo simulation of strongly correlated soft-sphere fermions
Phase space path integral representation of the dynamic structure factor. Monte Carlo simulation of strongly correlated soft-sphere fermions Open
The dynamic structure factor (DSF) is a mathematical function that contains information about inter-particle correlations and their time evolution. Mostly the classical molecular dynamics is used to calculate the DSF of the classical syste…
View article: Pressure of Coulomb systems with volume-dependent long-range potentials
Pressure of Coulomb systems with volume-dependent long-range potentials Open
In this work, we consider the pressure of Coulomb systems, in which particles interact via a volume-dependent potential (in particular, the Ewald potential and its angular-averaged version (Demyanov and Levashov 2022 J. Phys. A: Math. Theo…
View article: Stability of a Nondegenerate Two--Component Weakly Coupled Plasma
Stability of a Nondegenerate Two--Component Weakly Coupled Plasma Open
The paper discusses the problem of stability of a two-component plasma and proposes a consistent consideration of quantum and long-range effects to calculate the thermodynamic properties of such a plasma. We restrict ourselves by the case …
View article: Pressure of Coulomb systems with volume-dependent long-range potentials
Pressure of Coulomb systems with volume-dependent long-range potentials Open
In this work, we consider the pressure of Coulomb systems, in which particles interact via a volume-dependent potential (in particular, the Ewald potential). We confirm that the expression for virial pressure should be corrected in this ca…
View article: Density of states of a 2D system of soft-sphere fermions by path integral Monte Carlo simulations
Density of states of a 2D system of soft-sphere fermions by path integral Monte Carlo simulations Open
The Wigner formulation of quantum mechanics is used to derive a new path integral representation of quantum density of states (DOSs). A path integral Monte Carlo approach is developed for the numerical investigation of DOSs, internal energ…
View article: Exchange--correlation bound states of the triplet soft--sphere fermions by the path integral Monte Carlo simulations
Exchange--correlation bound states of the triplet soft--sphere fermions by the path integral Monte Carlo simulations Open
Path integral Monte Carlo simulations in the Wigner approach to quantum mechanics has been applied to calculate momentum and spin--resolved radial distribution functions of the strongly correlated soft--sphere quantum fermions. The obtaine…
View article: Density of states of a 2D system of soft--sphere fermions by path integral Monte Carlo simulations
Density of states of a 2D system of soft--sphere fermions by path integral Monte Carlo simulations Open
The Wigner formulation of quantum mechanics is used to derive a new path integral representation of quantum density of states. A path integral Monte Carlo approach is developed for the numerical investigation of density of states, internal…
View article: Erratum: Systematic derivation of angular-averaged Ewald potential (2022 <i>J. Phys. A: Math. Theor.</i> 55 385202)
Erratum: Systematic derivation of angular-averaged Ewald potential (2022 <i>J. Phys. A: Math. Theor.</i> 55 385202) Open
View article: Structure studies of graded amorphous carbon obtained by liquid carbon quenching
Structure studies of graded amorphous carbon obtained by liquid carbon quenching Open
A new method for obtaining graded amorphous carbon using quenching of a graphite melt on a diamond substrate is proposed. Using molecular dynamics modeling of liquid carbon quenching on a cold diamond substrate, it is shown that the amorph…
View article: Ab Initio Calculations of Transport and Optical Properties of Dense Zr Plasma Near Melting
Ab Initio Calculations of Transport and Optical Properties of Dense Zr Plasma Near Melting Open
The dynamic electrical conductivity of dense Zr plasma near melting is calculated using ab initio molecular dynamics and the Kubo–Greenwood formula. The antisymmetrization of the electronic wave function is considered with the determinant …
View article: <i>Ab initio</i> inspection of thermophysical experiments for zirconium near melting
<i>Ab initio</i> inspection of thermophysical experiments for zirconium near melting Open
We present quantum molecular dynamics calculations of thermophysical properties of solid and liquid zirconium in the vicinity of melting. An overview of available experimental data is also presented. We focus on the analysis of thermal exp…
View article: Systematic derivation of angular-averaged Ewald potential
Systematic derivation of angular-averaged Ewald potential Open
In this work we provide a step by step derivation of an angular-averaged Ewald potential suitable for numerical simulations of disordered Coulomb systems. The potential was first introduced by E Yakub and C Ronchi without a clear derivatio…
View article: One-component plasma of a million particles via angular-averaged Ewald potential: A Monte Carlo study
One-component plasma of a million particles via angular-averaged Ewald potential: A Monte Carlo study Open
In this work, we derive a correct expression for the one--component plasma\n(OCP) energy via the angular--averaged Ewald potential (AAEP). Unlike E.~Yakub\nand C.~Ronchi (J. Low Temp. Phys. 139, 633 (2005)), who had tried to obtain the\nsa…
View article: Momentum Distribution Functions and Pair Correlation Functions of Unpolarized Uniform Electron Gas in Warm Dense Matter Regime
Momentum Distribution Functions and Pair Correlation Functions of Unpolarized Uniform Electron Gas in Warm Dense Matter Regime Open
In this paper we continued our research of the uniform electron gas in a warm dense matter regime, focusing on the momentum distribution functions and pair correlation functions. We use the single–momentum path integral Monte Carlo method,…
View article: Bound States of the Exchange—Correlation Excitons in the Uniform Electron Gas by the Monte Carlo Simulations
Bound States of the Exchange—Correlation Excitons in the Uniform Electron Gas by the Monte Carlo Simulations Open
The modified path integral representation of Wigner functions and the new Monte Carlo approach has been suggested to account for the impact of the interparticle interaction on the Pauli exclusion principle of fermions. This approach also a…
View article: Monte Carlo simulations of the electron short-range quantum ordering in Coulomb systems and the ‘fermionic sign problem’
Monte Carlo simulations of the electron short-range quantum ordering in Coulomb systems and the ‘fermionic sign problem’ Open
To account for the interference effects of the Coulomb and exchange interactions of electrons the new path integral representation of the density matrix has been developed in the canonical ensemble at finite temperatures. The developed rep…
View article: Thermodynamic coefficients of ideal Fermi gas
Thermodynamic coefficients of ideal Fermi gas Open
We present analytical formulae for the first and second derivatives of the Helmholtz free energy of non‐relativistic ideal Fermi gas. Important thermodynamic quantities such as heat capacity, sound velocity, heat capacity ratio, and others…
View article: Thermodynamics of the uniform electron gas: Fermionic path integral Monte Carlo simulations in the restricted grand canonical ensemble
Thermodynamics of the uniform electron gas: Fermionic path integral Monte Carlo simulations in the restricted grand canonical ensemble Open
The uniform electron gas (UEG) is one of the key models for the understanding of warm dense matter—an exotic, highly compressed state of matter between solid and plasma phases. The difficulty in modelling the UEG arises from the need to si…
View article: Monte Carlo simulations of the electron short-range quantum ordering in Coulomb systems: Reducing the "fermionic sign problem"
Monte Carlo simulations of the electron short-range quantum ordering in Coulomb systems: Reducing the "fermionic sign problem" Open
To account for the interference effects of the Coulomb and exchange interactions of electrons a new path integral representation of the density matrix has been developed in the canonical ensemble at finite temperatures. The developed repre…
View article: Metastable shock waves in the region of their ambiguous representation
Metastable shock waves in the region of their ambiguous representation Open
The behavior of perturbed shocks belonging to Hugoniot segments with ambiguous representation of the shock-wave discontinuity is considered. The segments are adjacent to the region of the shock wave instability L > 1 + 2M from the side of …
View article: Ab initio study of MgO under pressure using quasi-harmonic approximation
Ab initio study of MgO under pressure using quasi-harmonic approximation Open
We examine the dependence of the Gibbs free energy and entropy on pressure and density along MgO isotherm 300 K. Some theoretical works have previously predicted a drastic drop of entropy along MgO isotherms by analyzing existing experimen…
View article: Effect of the spin-orbit interaction on thermodynamic properties of liquid uranium
Effect of the spin-orbit interaction on thermodynamic properties of liquid uranium Open
We present the first quantum molecular dynamics calculation of zero-pressure isobar of solid and liquid uranium that account for spin-orbit coupling. We demonstrate that inclusion of spin-orbit interaction leads to higher degree of the the…
View article: Interpretation of experiments on shock compression and isentropic expansion of uranium by quantum molecular dynamics simulations
Interpretation of experiments on shock compression and isentropic expansion of uranium by quantum molecular dynamics simulations Open
In this work, results of quantum molecular dynamics calculations of thermodynamical properties of uranium are presented. The experiments on shock compression and subsequent isentropic expansion of porous samples of uranium are well describ…
View article: Interaction of metastable shock waves with perturbations
Interaction of metastable shock waves with perturbations Open
The shock wave metastable behavior in equilibrium media is detected in numerical experiments. This phenomenon is directly related to the ambiguous representation of a shock wave discontinuity when the shock belongs to the S-shaped fragment…
View article: The wide-range model of shell effects in hot plasma with semiclassical approximation for bound electrons
The wide-range model of shell effects in hot plasma with semiclassical approximation for bound electrons Open
The state-of-the-art density functional theory (DFT) methods provide high quality data about materials properties at extremes. The cost for this is the days of modern supercomputers operation to obtain a set of particular points on a phase…
View article: Interpretation of pulse-heating experiments for rhenium by quantum molecular dynamics
Interpretation of pulse-heating experiments for rhenium by quantum molecular dynamics Open
We present quantum molecular dynamics calculations of thermophysical properties of solid and liquid rhenium in the vicinity of melting. We show that some pulse-heating experiments for rhenium can be independently described by the first-pri…
View article: Quantum methods in the development of new materials
Quantum methods in the development of new materials Open
The analysis of quantum methods for supercomputer simulations “ab initio”, quantum Monte-Carlo (QMC), Density Functional Theory (DFT) and semiempirical approaches like Tomas-Fermi at finite temperatures (TFFT) for gas, plasma and solid pha…
View article: Heat of fusion of rhenium from first-principle simulations and the Richards–Tammann relation
Heat of fusion of rhenium from first-principle simulations and the Richards–Tammann relation Open
We present quantum molecular dynamics calculations of thermophysical properties of expanded solid and liquid rhenium in the vicinity of melting. The dependence of specific enthalpy on temperature and the value of the heat of fusion is in g…