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We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…
We present a temperature-dependent extension of the approximate electronic conductivity formula of Hindley and Mott that leverages time-averaged fluctuations of the electronic density of states obtained from ab initio molecular dynamics. By…
This work covers an ab initio calculation of thermodynamic, transport, and optical properties of plastics of the effective composition CH$_2$ at density 0.954 g/cm$^3$ in the temperature range from 5 kK up to 100 kK. The calculation is…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
This study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specifically under periodic boundary conditions. The method's…
Structural and dynamical properties of AsSe4 liquids have been studied by ab initio molecular dynamics simulations as a function of temperature. Calculated neutron structure factors are in good agreement with experimental data. Results show…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
This work is devoted to the investigation of transport and optical properties of liquid aluminum in the two-temperature case. At first optical properties, static electrical and thermal conductivities were obtained in the \textit{ab initio}…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
We discuss the foundations and extend the range of applicability of the widely used Kubo-Greenwood formula (KGF) for the electronic conductivity. The conductivity is derived from the current density, and only the probability amplitude…
Given the unique optical properties of LiF, it is often used as an observation window in high-temperature and pressure experiments; and, hence, estimates of its transmission properties are necessary to interpret observations. Since direct…
The contactless Surface Acoustic Wave (SAW) technique was implemented to probe the high-frequency (ac) conductivity in a high-mobility $p$-SiGe/Ge/SiGe structure in the integer quantum Hall (IQHE) regime. The structure was grown by…
The FASTSUM collaboration presents a study on the temperature dependence of the electrical conductivity $\sigma$ in the quark-gluon plasma, using the methods of lattice QCD. Correlators of the exactly conserved vector current are measured…
In the substitutionally disordered narrow-gap semiconductor Pb_{1-x}Ge_xTe, a finite-temperature cubic-rhombohedral transition appears above a critical concentration $x \approx 0.005$. As a first step towards a first-principles…
First principles electronic structure calculations, based upon density functional theory within the generalized gradient approximation and ultra-soft Vanderbilt pseudopotentials, have been used to simulate a liquid alloy of iron and sulfur…
We investigate the effective conductivity ($\sigma_e$) of a class of amorphous media defined by the level-cut of a Gaussian random field. The three point solid-solid correlation function is derived and utilised in the evaluation of the…
We herein present a first-principles formulation of the Green-Kubo method that allows the accurate assessment of the non-radiative thermal conductivity of solid semiconductors and insulators in equilibrium ab initio molecular dynamics…
We propose a non-perturbative $ab$ $initio$ approach to calculate the electrical conductivity of a liquid metal. Our approach is based on the Kubo formula and the theory of electron-phonon coupling (EPC), and unlike the conventional…
Ab initio Monte Carlo simulations have been performed to determine the equilibrium properties of liquid lithium and lithium clusters at different temperatures. First-principles density-functional methods were employed to calculate the…