相关论文: Ethane-xenon mixtures under shock conditions

The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…

Equations of state (EOS) calculated from a computationally efficient atom-in-jellium treatment of the electronic structure have recently been shown to be consistent with more rigorous path integral Monte Carlo (PIMC) and quantum molecular…

Hall-effect thrusters (HETs) operated with xenon are one of the most commonly used electric propulsion technologies for a wide range of space missions, including drag compensation in low Earth orbit, station-keeping, and orbital insertion,…

The thermodynamic approach to density functional theory (DFT) is used to derive a versatile theoretical framework for the treatment of finite-temperature (and in the limit, zero temperature) Bose-Einstein condensates (BECs). The simplest…

The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). However, running large simulation cells with DFT is…

Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…

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…

Singlet fission (SF) is a multi-exciton generation process that could be harnessed to improve the efficiency of photovoltaic devices. Experimentally, systems derived from the pentacene molecule have been shown to exhibit ultrafast SF with…

Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…

The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…

We construct tables of finite temperature equation of state (EoS) of hypernuclear matter in the range of densities, temperatures, and electron fractions that are needed for numerical simulations of supernovas, proto-neutron stars, and…

Gross-Oliveira-Kohn density-functional theory (GOK-DFT) is an extension of DFT to excited states where the basic variable is the ensemble density, i.e. the weighted sum of ground- and excited-state densities. The ensemble energy (i.e. the…

We report first-principles calculations of the electronic structure, magnon excitations, and phonons in magnetite (Fe$_3$O$_4$), jacobsite (MnFe$_2$O$_4$), and mixed manganese-zinc ferrites (Mn$_{x}$,Zn$_{1-x}$)Fe$_2$O$_4$ for…

Aspects of the dilepton spectrum in heavy-ion collisions are discussed, with special emphasis on using lattice computations to guide the phenomenology of finite temperature hadronic matter. The background rates for continuum dileptons…

In this work, we discuss the dense matter equation of state (EOS) for the extreme range of conditions encountered in neutron stars and their mergers. The calculation of the properties of such an EOS involves modeling different degrees of…

We derive a dynamical mean-field theory for mixtures of interacting bosons and fermions on a lattice (BF-DMFT). The BF-DMFT is a comprehensive, thermodynamically consistent framework for the theoretical investigation of Bose-Fermi mixtures…

Density functional theory (DFT) based ab-initio calculations of electronic, phononic, and superconducting properties of 1T MoS2 are reported. The phonon dispersions are computed within density-functional-perturbation-theory (DFPT). We have…

Density functional theory (DFT) calculations of 58 liquid elements at their triple point show that most metals exhibit near proportionality between thermal fluctuations between virial and potential-energy in the isochoric ensemble. This…

Structural stability and vibrational properties of KN$_3$ have been studied under pressure using the first principles calculations based on the density functional theory (DFT) as well as with semi empirical dispersion correction to the DFT…

We study the electronic and structural properties of the low-temperature ordered phase of hydrogen-bonded molecular conductors, $\kappa$-D$_3$(Cat-EDT-TTF)$_2$ and its selenium-substituted analog $\kappa$-D$_3$(Cat-EDT-ST)$_2$, by means of…