相关论文: Equation of state and strength of diamond in high …

A central problem of materials science is to determine whether a hypothetical material is stable without being synthesized, which is mathematically equivalent to a global optimization problem on a highly non-linear and multi-modal potential…

We present a study of hydrogen at pressures higher than molecular dissociation using the Coupled Electron-Ion Monte Carlo method. These calculations use the accurate Reptation Quantum Monte Carlo method to estimate the electronic energy and…

We develop an analytical equation of state (EOS) for magnetized fully ionized plasmas, which cover a wide range of temperatures and densities, from low-density classical plasmas to relativistic, quantum plasma conditions. This EOS directly…

We investigate the pressure-temperature ($p$-$T$) phase diagram of elemental lithium (Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) and density functional theory (DFT). At zero temperature, beyond…

Starting from Newton's equations of motion, we derive a dynamical density functional theory (DDFT) applicable to atomic liquids. The theory has the feature that it requires as input the Helmholtz free energy functional from equilibrium…

Diamond bulk irradiated with a free-electron laser pulse of 6100 eV photon energy, 5 fs duration, at the $\sim 19-25$ eV/atom absorbed doses, is studied theoretically on its way to warm dense matter state. Simulations with our hybrid code…

We apply inverse statistical-mechanical methods to find a simple family of optimized isotropic, monotonic pair potentials, under certain constraints, whose ground states for a wide range of pressures is the diamond crystal. These…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

Quantum molecular dynamic (QMD) simulations have been applied to study the thermophysical properties of liquid xenon under dynamic compressions. The equation of state (EOS) obtained from QMD calculations are corrected according to Saha…

We have synthesized an orthorhombic phase of nickel and silicon doped Fe$_{7}$C$_{3}$ at high-pressure and high temperature using a laser-heated diamond anvil cell. The synthesized material is characterized using X-ray diffraction (XRD),…

Although electronic density of states (DOS) is fundamental to materials properties, its general relationship to mechanical properties of alloys is not well established. In this paper, using density functional theory (DFT) calculations, we…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using Time-Dependent Orbital-Free Density Functional Theory (TD-OF-DFT) and Mixed-Stochastic-Deterministic (mixed)…

The development of kinetic energy functional (KEF) is known as one of the most difficult subjects in the electronic density functional theory (DFT). In particular, the sound description of chemical bonds using a KEF is a matter of great…

The density-functional theory (DFT) and density-functional perturbation theory (DFPT) are employed to study the pressure dependence of elastic and dynamical properties of zinc-blende ZnS and ZnSe. The calculated elastic constants and phonon…

A thermo-mechanical continuum theory is proposed for dynamically loaded glassy polymers. The theory is based on an ansatz for the Helmholtz free energy where both the deviatoric and the volumetric contributions to the free energy are…

While the equation of state (EOS) of symmetric nuclear matter (SNM) at suprasaturation densities has been relatively well constrained from heavy-ion collisions, the EOS of high-density neutron-rich matter is still largely uncertain due to…

Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered in stellar interiors and inertial confinement fusion…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…

The equation of state (EoS), quark number density and susceptibility at nonzero quark chemical potential $\mu$ are studied in lattice QCD simulations with a clover-improved Wilson fermion of 2-flavors and RG-improved gauge action. To access…