相关论文: Atomistic Molecular Dynamics Simulations of Shock …

We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…

The results of calculations of thermodynamic properties of aluminum under shock compression in the framework of the Thomas--Fermi model, the Thomas--Fermi model with quantum and exchange corrections and the Hartree--Fock--Slater model are…

Bulk thermal conductivity estimates based on predictions from non-equilibrium molecular dynamics (NEMD) using the so-called direct method are known to be severely under-predicted since finite simulation length-scales are unable to mimic…

We describe a Continuous Hugoniot Method for the efficient simulation of shock wave fronts. This approach achieves significantly improved efficiency when the generation of a tightly spaced collection of individual steady-state shock front…

In this paper, we intend to address the high-order gas-kinetic scheme (HGKS) in the direct numerical simulation (DNS) of compressible isotropic turbulence up to the supersonic regime. With the consideration of robustness and accuracy, the…

Classical and path integral molecular dynamics (PIMD) simulations are used to study alpha-quartz and beta-quartz in a large range of temperatures at zero external stress. PIMD account for quantum fluctuations of atomic vibrations, which can…

We study experimental convergence rates of three shock-capturing schemes for hyperbolic systems of conservation laws: the second-order central-upwind (CU) scheme, the third-order Rusanov-Burstein-Mirin (RBM), and the fifth-order alternative…

The behavior of $\alpha$-quartz under hydrostatic and non-hydrostatic high-pressure conditions has been investigated in Molecular Dynamics simulations of silica in order to clarify the role of non-hydrostatic stresses in the amorphization…

We investigate the effects of neutrino heating and alpha-particle recombination on the hydrodynamics of core-collapse supernovae. Our focus is on the non-linear dynamics of the shock wave that forms in the collapse, and the assembly of…

We propose and validate a framework for analog simulation of the Heisenberg spin model using a circuit quantum electrodynamics (circuit-QED) platform. Our method involves the Dyson-Maleev transformation, for which we develop a procedure to…

Our understanding of the core-collapse supernova explosion mechanism is incomplete. While the favoured scenario is delayed revival of the stalled shock by neutrino heating, it is difficult to reliably compute explosion outcomes and…

We investigate the quasinormal modes (QNMs) of the scalar field coupled to the Einstein's tensor in the non-commutative geometry inspired black hole spacetime. It is found that the lapse function of the non-commutative black hole metric can…

We employ quantum molecular dynamic simulations to investigate the behavior of benzene under shock conditions. The principal Hugoniot derived from the equation of state is determined. We compare our firs-principles results with available…

Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…

We report thermodynamic evidence for field-induced mode-selective quantum criticality in the layered rare-earth magnet BaNd2ZnS5 (BNZS). Below the Neel temperature TN = 2.9 K, spin-orbit-entangled Nd3+ moments form two symmetry-inequivalent…

This study presents a unified description of the thermodynamics of ideal quantum gases under nanoscale confinement using a Quantum Phase Space (QPS) formalism. We show that the statistical momentum variances B_ll capture quantum degeneracy:…

Lead (Pb) is a typical low-melting-point ductile metal and serves as an important model material in the study of dynamic responses. Under shock-wave loading, its dynamic mechanical behavior comprises two key phenomena: plastic deformation…

We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic…

Electron spin qubits in quantum dot devices are promising for scalable quantum computing. However, architectural support is currently hindered by the lack of realistic and performant simulation methods for real devices. Physics-based tools…

High pressure and high temperature properties of AB (A = $^6$Li, $^7$Li; B = H, D, T) are investigated with first-principles method comprehensively. It is found that the H$^{-}$ sublattice features in the low-pressure electronic structure…