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

We explore the consequences of imposing robust thermodynamic constraints arising from perturbative Quantum Chromodynamics (QCD) when inferring the dense-matter equation-of-state (EOS). We find that the termination density, up to which the…

We present a mean-field model of the dense nuclear matter equation of state designed for use in computationally demanding hadronic transport simulations. Our approach, based on the relativistic Landau Fermi-liquid theory, allows us to…

The static resistivity of dense Al and Au plsmas are calculated where all the needed inputs are obtained from density functional theory (DFT). This is used as input for a study of the dynamic conductivity. These calculations involve a…

The equation of state (EOS) of alloys at high pressures is generalized with the cluster expansion method. It is shown that this provides a more accurate description. The low temperature EOSs of Ni-Al alloys on FCC and BCC lattices are…

Diamond is a promising candidate for enhancing the negative-ion surface production in the ion sources for neutral injection in fusion reactors; hence evaluation of its reactivity towards hydrogen plasma is of high importance. High quality…

Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…

A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…

We present a new equation of state (EOS) for dense hydrogen/helium mixtures which covers a range of densities from $10^{-8}$ to $10^6$ g.cm$^{-3}$, pressures from $10^{-9}$ to $10^{13}$ GPa and temperatures from $10^{2}$ to $10^{8}$ K. The…

Liquid metals at extreme pressures and temperatures are widely interested in the high-pressure community. Based on density functional theory molecular dynamics, we conduct first-principles investigations on the equation of state (EOS) and…

Point defects in diamond are of high interest as candidates for realizing solid state quantum bits, bioimaging agents, or ultrasensitive electric or magnetic field sensors. Various artificial diamond synthesis methods should introduce…

A model system is proposed to investigate the chemical equilibrium and mechanical stability of biological spherical-like nanoshells in contact with an aqueous solution with added dissociated electrolyte of a given concentration. The ionic…

The excited electronic states involved in the optical cycle preparation of a pure spin state of the negatively charged NV-defect in diamond are calculated using the HSE06 hybrid density functional and variational optimization of the…

We report a theoretical equation of state (EOS) table for boron across a wide range of temperatures (5.1$\times$10$^4$-5.2$\times$10$^8$ K) and densities (0.25-49 g/cm$^3$), and experimental shock Hugoniot data at unprecedented high…

Carbon at extreme conditions is the focus of intensive scientific inquiry due to its importance for applications in inertial confinement fusion experiments and for understanding the interior structure of carbon-rich exoplanets. The extreme…

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

Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…

We have computed the absorption and emission energies and hence Stokes shifts of small diamondoids as a function of size using different theoretical approaches, including density functional theory and quantum Monte Carlo (QMC) calculations.…

Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…

Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…

We present a significant extension of the quark mass density-dependent model (QMDDM), initially revised in our prior study (Lugones and Grunfeld, Phys. Rev. D 107, 043025 (2023)), where thermodynamic inconsistencies were addressed. Our…