Related papers: Computation of thermal conductivity based on Path …
We perform calculations of the {3D} finite-temperature homogeneous electron gas (HEG) in the warm-dense regime ({r_{s} \equiv (3/4\pi n)^{1/3}a_{B}^{- 1} = 1.0- 40.0} and {\Theta \equiv T/T_{F} = 0.0625- 8.0}) using restricted path integral…
Being motivated by the surge of fermionic quantum Monte Carlo simulations at finite temperature, we present a detailed analysis of the permutation-cycle properties of path integral Monte Carlo (PIMC) simulations of degenerate electrons.…
The properties of hydrogen under extreme conditions are important for many applications, including inertial confinement fusion and astrophysical models. A key quantity is given by the electronic density response to an external perturbation,…
Thermal conductivity of hadron matter is studied using a microscopic transport model, which will be used to simulate ultra-relativistic heavy ion collisions at different energy densities, namely the Ultra-relativistic Quantum Molecular…
With the rapid advance of high-performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study presents a novel method: the Site-projected Thermal Conductivity…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
Path integral Monte Carlo (PIMC) simulations have become an important tool for the investigation of the statistical mechanics of quantum systems. I discuss some of the history of applying the Monte Carlo method to non-relativistic quantum…
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…
An efficient Path Integral Monte Carlo procedure is proposed to simulate the behavior of quantum many-body dissipative systems described within the framework of the influence functional. Thermodynamic observables are obtained by Monte Carlo…
We present a theoretical study of the quantum critical behavior in heat transport via a two-state system with sub-ohmic reservoirs. We calculate the temperature dependence of the thermal conductance near the quantum phase transition via the…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
In this paper, we review and substantially develop the recently proposed "Microscopic Response Method", which has been devised to compute transport coefficients and especially associated temperature dependence in complex materials. The…
Molecular dynamics (MD) simulations are used to calculate transport coefficients in a two-component plasma interacting through a repulsive Coulomb potential. The thermal conductivity, electrical conductivity, electrothermal coefficient,…
Path integral quantum Monte Carlo (PIMC) is a method for estimating thermal equilibrium properties of stoquastic quantum spin systems by sampling from a classical Gibbs distribution using Markov chain Monte Carlo. The PIMC method has been…
Recent progress in understanding thermal transport in complex crystals has highlighted the prominent role of heat conduction mediated by interband tunneling processes, which emerge between overlapping phonon bands (i.e. with energy…
Quantum simulation methods based on density-functional theory are currently deemed unfit to cope with atomic heat transport within the Green-Kubo formalism, because quantum-mechanical energy densities and currents are inherently ill-defined…
The ab initio thermodynamic simulation of correlated Fermi systems is of central importance for many applications, such as warm dense matter, electrons in quantum dots, and ultracold atoms. Unfortunately, path integral Monte Carlo (PIMC)…
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…
Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice thermal conductivity in anharmonic or complex materials from first principles. In this work, we present a detailed account of their practical…
The new {\em ab initio} quantum path integral Monte Carlo approach has been developed and applied for the entropy difference calculations for the strongly coupled degenerated uniform electron gas (UEG), a well--known model of simple metals.…