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

Mixtures of light elements with heavy elements are important in inertial confinement fusion and planetary science. We explore the physics of molecular scale mixing through a validation study of equation of state (EOS) properties. Density…

Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…

We perform a Bayesian inference of the equation of state (EOS) of cold dense matter within a density-dependent relativistic mean-field (DD-RMF) model. An explicit inverse-mapping procedure reconstructs the density-dependent couplings from a…

The effect of external strain on surface properties of simple metals is considered within the modified stabilized jellium model. The equations for the stabilization energy of the deformed Wigner-Seitz cells are derived as a function of the…

Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…

Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…

A modified version of the density dependent covariant density functional model proposed in [T. Malik, M. Ferreira, B. K. Agrawal and C. Provid\^encia, ApJ 930, 17 (2022)] is employed in a Bayesian analysis to determine the equation of state…

An integrated Equation of State (EOS) and strength/pore-crush/damage model framework is provided for modeling near to source (near-field) ground-shock response, where large deformations and pressures necessitate coupling EOS with…

We reexamine results obtained with the recently proposed density functional theory framework based on forces (force-DFT) [Tschopp et al., Phys. Rev. E 106, 014115 (2022)]. We compare inhomogeneous density profiles for hard sphere fluids to…

This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…

The martensitic {\alpha} --> {\omega} transition was investigated in Ti under hydrostatic pressure. The calculations were carried out using the density functional theory (DFT) framework in combination with the Birch-Murnaghan equation of…

Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…

The holographic Einstein-Maxwell-dilaton model is employed to map state-of-the-art lattice QCD thermodynamics data from the temperature ($T$) axis towards the baryon-chemical potential ($\mu_B$) axis aimed at gaining a warm equation of…

High-density lithium plasmas are expected to be generated in the Inertial Confinement Fusion (ICF) reactor chamber due to energy deposition of the prompt X-rays and ion debris in the first wall. These dense plasmas are encountered in many…

Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…

We perform a Bayesian inference of the dense-matter equation of state (EOS) within a unified framework that incorporates hadronic matter, quark matter, and a smooth hadron-to-quark crossover. The EOS is constrained using physical…

Using the two-temperature model for ultrafast matter (UFM), we compare the equation of state, pair-distribution functions $g(r)$, and phonons using the neutral pseudoatom (NPA) model with results from density-functional theory (DFT) codes…

An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…

As one of the simple alkali metals, sodium has been of fundamental interest for shock physics experiments, but knowledge of its equation of state (EOS) in hot, dense regimes is not well known. By combining path integral Monte Carlo (PIMC)…

Ultra-wide bandgap and the absence of shallow dopants are the major challenges in realizing diamond based electronics. However, the surface functionalization offers an excellent alternative to tune electronic structure of diamonds. Herein,…