Related papers: Electron transport calculations in warm dense matt…

We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…

Finite-temperature orbital-free density functional theory (FT-OFDFT) holds significant promise for simulating warm dense matter due to its favorable scaling with both system size and temperature. However, the lack of the numerically…

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…

The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computation of momentum-space properties is addressed in relation to systems for which (near) exact Kohn-Sham (KS) and HF one-electron matrices are…

This work continues a program to systematically generalize the Skyrme Hartree-Fock method for medium and heavy nuclei by applying effective field theory (EFT) methods to Kohn-Sham density functional theory (DFT). When conventional Kohn-Sham…

Thermal conductivity of hadron matter is studied using a microscopic transport model, which will be used to simulate ultra-relativistic heavy ion collisions at different energy densities, namely the Ultra-relativistic Quantum Molecular…

In the Ziman-Evans formulation, the electrical resistivity involves several quantities like the plasma mean ionization and chemical potential, the electron-ion scattering cross-section, the ion-ion structure factor, and the derivative of…

Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…

Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal…

The exploration of atomic properties of strongly coupled partially degenerate plasmas, also referred to as warm dense matter, is important in astrophysics, since this thermodynamic regime is encountered for instance in Jovian planets'…

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 formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densities in a trace formula. The key idea is that it is sufficient…

Conductivity models for warm dense matter inform simulations of planetary structure and fusion experiments. State-of-the-art conductivity calculations based on density functional theory approximate many-body physics and neglect…

In Phys. Rev. E, $99$, 047201 (2019) Witte {\it et al.} have commented on our conductivity calculations [Phys. Rev. E $96$, 053206 (2017)] for warm dense matter (WDM). (i) They criticize our use of the spherically-averaged structure factor…

We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…

We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory (DFT)…

We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…

Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…

We investigate general frameworks for calculating transport coefficients for quasiparticle theories at finite temperature. Hadronic transport coefficients are then computed using the linear sigma model (LSM). The bulk viscosity over entropy…

Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…