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

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…

This study analyzes and contrasts different phenomenological methods used to model the nuclear equation of state (EOS) for neutron star matter based on covariant energy density functionals (CEDF). Using two complementary methodologies, we…

Diamond is a promising material for high-power electronic applications in both the dc and rf domains. However, the predicted advantages are yet to be realized for a number of technical challenges. In particular, n-type devices have not been…

We develop a density-dependent quark mean-field (DDQMF) model to study the properties of nuclear matter and neutron stars, where the coupling strength between $\sigma$ meson and nucleon is generated by the degree of freedom of quarks, while…

Diamond is one of the most studied materials because of its unique combination of remarkable electrical, mechanical, thermal and optical properties. Using a fully self-consistent ab initio theory of coupled electron-phonon transport, we…

We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we…

Recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states are reviewed. Both Gross-Oliveira-Kohn (GOK) and $N$-centered ensemble formalisms, which are mathematically very similar and…

In simulations of binary neutron star mergers, the dense matter equation of state (EOS) is required over wide ranges of density and temperature as well as under conditions in which neutrinos are trapped, and the effects of magnetic fields…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

Rapid access to accurate equation-of-state (EOS) data is crucial in the warm-dense matter regime, as it is employed in various applications, such as providing input for hydrodynamic codes to model inertial confinement fusion processes. In…

A set of different equations of state is implemented in the molecular dynamics part of a non-equilibrium transport simulation (UrQMD) of heavy-ion collisions. It is shown how different flow observables are affected by the density dependence…

Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…

The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…

We present a novel one-fluid cavitation model of a specific Mie-Gr\"uneisen equation of state(EOS), named polynomial EOS, based on an artificial neural network. Not only the physics-informed equation but also the experimental data are…

It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…

We study the sensitivities of the directed flow in Au+Au collisions on the equation of state (EoS), employing the transport theoretical model JAM. The EoS is modified by introducing a new collision term in order to control the pressure of a…

The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…

We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…

The neutral silicon--vacancy (SiV$^{0}$) center in diamond combines inversion symmetry with optical emission, making it a robust quantum emitter resilient to stray electric fields. Using first-principles density-functional theory, we…

The time-dependent density functional theory (TDDFT) has been broadly used to investigate the excited-state properties of various molecular systems. However, the current TDDFT heavily relies on outcomes from the corresponding ground-state…