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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$^3$,…
Using molecular dynamics simulations and integral equations we investigate the structure, the thermodynamics and the dynamics of a system of particles interacting through a continuous core- softened ramp-like interparticle potential. We…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
We report the results of a computer simulation study of the thermodynamic properties and the thermal conductivity of supercooled water as a function of pressure and temperature using the TIP4P-2005 water model. The thermodynamic properties…
Correlated systems represent a class of materials that are difficult to describe through traditional electronic structure methods. The computational demand to simulate the structural dynamics of such systems, with correlation effects…
We have performed molecular dynamics simulations for a model two-dimensional soft-core mixture in a supercooled state. The mixture exhibits a slow structural relaxation in a quiescent state, however, the relaxation is much enhanced in…
The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficult to compute this quantity from atomistic simulations using…
Plasma densification through magnetic compression has been suggested for time-resolved control of the wave properties in plasma-based accelerators. Using particle in cell simulations with real mass ratio, the practicality of large magnetic…
Using quantum molecular dynamic simulations, we have studied the thermophysical properties of warm dense carbon monoxide under extreme conditions. The principal Hugoniot, which is derived from the equation of state, shows excellent…
A model for the collisional stopping of ions on free electrons in warm dense matter is developed and explored. It is based on plasma kinetic theory, but with modifications to address the warm dense matter regime. Specifically, it uses the…
We carried out density functional theory calculations to model the electronic structure and the magnetic interactions in copper doped anatase and rutile titanium dioxide in order to shed light on the potential of these systems as magnetic…
Colloids held by optical or magnetic tweezers have been used to explore the local rheological properties of a complex medium and to extract work from fluctuations with some appropriate protocols. However, a general theoretical understanding…
This paper pioneers the direct numerical simulation (DNS) and physical analysis in supersonic three-temperature carbon dioxide (CO2) turbulent channel flow. CO2 is a linear and symmetric triatomic molecular, with the thermal non-equilibrium…
Intensive light pulse interaction with a dense resonant medium is considered. The possibilities of optical switching and pulse compression at realistic parameters of the medium are analyzed. Pulse shape transformation in different photonic…
The National Ignition Facility has recently achieved successful burning plasma and ignition using the inertial confinement fusion (ICF) approach. However, there are still many fundamental physics phenomena that are not well understood,…
Motivated by recent experiments, we theoretically study a gas of atomic bosons confined in an elliptical harmonic trap; forming a quasi-two-dimensional atomic Bose-Einstein condensate subject to a density-dependent gauge potential which…
The physical mechanism for metal ablation induced by femtosecond laser irradiation was investigated. Results of calculations based on finite-temperature density functional theory (FTDFT) indicate that condensed copper becomes unstable at…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
Architected materials can achieve enhanced properties compared to their plain counterparts. Specific architecting serves as a powerful design lever to achieve targeted behavior without changing the base material. Thus, the connection…
A hot and dense matter exhibiting collective flow behavior with almost no viscous dissipation has been discovered in ultrarelativistic nuclear collisions. To constrain the fundamental degrees of freedom and equation of state of this matter,…