Related papers: Wide range equation of state for fluid hydrogen wi…
The correlation of the tidal polarizabilities $\Lambda_1$-$\Lambda_2$ for GW170817 is predicted by combining dense-matter equations of state (EOSs) that satisfy nuclear physics constraints with the chirp mass and mass asymmetry for this…
Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…
We construct the equation of state (EOS) in a wide density range for neutron stars using the relativistic mean field theory. The properties of neutron star matter with both uniform and non-uniform distributions are studied consistently. The…
Analysis of directed flow ($v_1$) of protons, antiprotons and pions in heavy-ion collisions is performed in the range of collision energies $\sqrt{s_{NN}}$ = 2.7--39 GeV. Simulations have been done within a three-fluid model employing a…
Molecular Density Functional Theory (MDFT) offers an efficient implicit- solvent method to estimate molecule solvation free-energies whereas conserving a fully molecular representation of the solvent. Even within a second order ap-…
Classical density functional theory (DFT) is a powerful framework to study inhomogeneous fluids. Its standard form is based on the knowledge of a generating free energy functional. If this is known exactly, then the results obtained by…
We propose a method to simulate a-Si and a-Si:H using an ab initio approach based on the Harris functional and thermally amorphisized periodically continued cells with at least 64 atoms, and calculate their radial distribution functions.…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
We introduce a family of equations of state (EoS) for hybrid neutron star (NS) matter that is obtained by a two-zone parabolic interpolation between a soft hadronic EoS at low densities and a stiff quark matter EoS with color…
A central issue in the theory of astrophysical compact objects and heavy ion reactions at intermediate and relativistic energies is the Nuclear Equation of State (EoS). On one hand, the large and expanding set of experimental and…
Observations of isolated neutron stars place constraints on the equation of state (EOS) of cold, neutron-rich matter, while nuclear physics experiments probe the EOS of hot, symmetric matter. Many dynamical phenomena, such as core-collapse…
Million-atom quantum simulations are in principle feasible with Orbital-Free Density Functional Theory (OF-DFT) because the algorithms only require simple functional minimizations with respect to the electron density function. In this…
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…
Understanding the electrical conductivity of warm dense hydrogen is critical for both fundamental physics and applications in planetary science and inertial confinement fusion. We demonstrate how to calculate the electrical conductivity…
Taking into account the recently developed van der Waals (VDW) like equation of state (EoS) for grand canonical ensemble of fermions, the temperature dependent profiles of normalized entropy density ($s /T^3$) and the ratio of shear…
We report a local, weight-dependent correlation density-functional approximation that incorporates information about both ground and excited states in the context of density-functional theory for ensembles (eDFT). This density-functional…
The dynamic structure factor (DSF) is a central quantity for interpreting a vast array of inelastic scattering experiments in chemistry and materials science, but its accurate simulation is a considerable challenge for classical…
The Jones-Wilkins-Lee (JWL) equation of state (EOS) is the most popular equation of state used in hydrocodes to model detonation products thermodynamics resulting from high explosives. However, the JWL EOS presents several major…
State-to-state differential cross sections (DCSs) for rotationally inelastic scattering of H2O by H2 have been measured at 71.2 meV (574 cm-1) and 44.8 meV (361 cm-1) collision energy using crossed molecular beams combined with velocity map…
In this paper, we generalize the improved quasi-particle model proposed in J. Cao et al., [ Phys. Lett. B {\bf711}, 65 (2012)] from finite temperature and zero chemical potential to the case of finite chemical potential and zero…