相关论文: First-Principles Calculation of Principal Hugoniot…

We develop a first-principles scheme based on the continued fraction approach an d ultrasoft pseudopotentials to calculate K-edge X-ray absorption spectra in solids. The method allows for calculations of K-edge X-ray absorption spectra in…

We use path integral Monte Carlo and density functional molecular dynamics to construct a coherent set of equation of state for a series of hydrocarbon materials with various C:H ratios (2:1, 1:1, 2:3, 1:2, and 1:4) over the range of…

A precise calculation that translates shifts of X-ray K-absorption edges to variations of thermodynamic properties allows quantitative characterization of interior thermodynamic properties of warm dense plasmas by X-ray absorption…

We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…

The x-ray absorption spectra of water and ice are calculated with a many-body approach for electron-hole excitations. The experimental features, including the small effects of temperature change in the liquid, are quantitatively reproduced…

Using two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging…

We investigate the modification in the optical properties of laser-excited bulk cobalt and nickel using the time-dependent density functional theory at a finite electron temperature. As a result of the first-principles simulation, a complex…

The properties of hot dense helium at megabar pressures were studied with two first-principles computer simulation techniques, path integral Monte Carlo and density functional molecular dynamics. The simulations predicted that the…

We have performed quantum molecular dynamic simulations for warm dense polystyrene at high pressures. The principal Hugoniot up to 790 GPa is derived from wide range equation of states, where contributions from atomic ionizations are…

Oxygen K-edge X-ray absorption spectra of liquid water are computed based on the configurations from advanced ab initio molecular dynamics simulations, as well as an electron excitation theory from the GW method. One one hand, the molecular…

A number of emission and absorption features are expected to be visible in high energy resolution X-ray spectra of type 1 AGN with ionized gas along the line of sight (so called "warm absorbers"). Emission strongly depends on the…

K-shell photoabsorption cross sections for the isonuclear C I - C IV ions have been computed using the R-matrix method. Above the K-shell threshold, the present results are in good agreement with the independent-particle results of Reilman…

We put together a first-principles equation of state (FPEOS) database for matter at extreme conditions by combining results from path integral Monte Carlo and density functional molecular dynamics simulations of the elements H, He, B, C, N,…

Photoluminescence (PL) spectra are a versatile tool for exploring the electronic and optical properties of quantum defect systems. In this work, we investigate the PL spectra of the G center in silicon by combining first-principles…

In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride ions in water droplets. In our approach, we combine a…

Although soft X-ray absorption features in AGN were discovered almost ten years ago, the nature and location of the gas creating them has remained controversial. However, by making use of the newly-available high-resolution spectra provided…

We develop a practical first-principles methodology to determine nonradiative carrier capture coefficients at defects in semiconductors. We consider transitions that occur via multiphonon emission. Parameters in the theory, including…

A molecular solid C$_{50}$Cl$_{10}$ with possible crystalline structures, including the hexagonal-close-packed (hcp) phase, the face-centered cubic (fcc) phase, and a hexagonal monolayer, is predicted in terms of first-principles…

First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…

Using path integral Monte Carlo and density functional molecular dynamics (DFT-MD) simulations, we study the properties of MgSiO$_3$ enstatite in the regime of warm dense matter. We generate a consistent equation of state (EOS) that spans…