Related papers: Electrical conductivity of high-pressure liquid hy…
We have studied the nonlinear current-voltage characteristic of a two dimensional lattice Coulomb gas by Monte Carlo simulation. We present three different determinations of the power-law exponent $a(T)$ of the nonlinear current-voltage…
A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…
We present Coupled Electron-Ion Monte Carlo results for the principal Hugoniot of deuterium together with an accurate study of the initial reference state of shock wave experiments. We discuss the influence of nuclear quantum effects,…
Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model. The intramolecular structure of the H$_2$O molecule is well reproduced by…
We present numerical results of electric conductivity $\sigma_{el}$ of a fluid obtained solving the Relativistic Transport Boltzmann equation in a box with periodic boundary conditions. We compute $\sigma_{el}$ using two methods: the…
We perform calculations of the {3D} finite-temperature homogeneous electron gas (HEG) in the warm-dense regime ({r_{s} \equiv (3/4\pi n)^{1/3}a_{B}^{- 1} = 1.0- 40.0} and {\Theta \equiv T/T_{F} = 0.0625- 8.0}) using restricted path integral…
Recent progress in simulation methodologies and in computer power allow first principle simulations of condensed systems with Born-Oppenheimer electronic energies obtained by Quantum Monte Carlo methods. Computing free energies and…
As the foundation for a new computational implementation, we survey the calculation of the complex electrical conductivity tensor based on the Kubo-Greenwood (KG) formalism (J.\ Phys.\ Soc.\ Jpn. \textbf{12}, 570 (1957); Proc.\ Phys.\ Soc.\…
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…
The Monte Carlo technique is used to calculate electrical as well as thermoelectric transport properties across thin film heterostructures. We study a thin InGaAsP barrier layer sandwiched between two InGaAs contact layers, when the barrier…
We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations…
The ground-state properties of two-dimensional liquid $^4$He at zero temperature are studied by means of a quadratic diffusion Monte Carlo method. As interatomic potential we use a revised version of the HFDHE2 Aziz potential which is…
The accurate description of electrons at extreme density and temperature is of paramount importance for, e.g., the understanding of astrophysical objects and inertial confinement fusion. In this context, the dynamic structure factor…
We investigate the nonequilibrium phenomena through the quantum dot coupled to the normal and superconducting leads using a weak-coupling continuous-time Monte Carlo method. Calculating the time evolution of particle number, double…
The diffusion Monte Carlo method with symmetry-based state selection is used to calculate the quantum energy states of H$_2^+$ confined into potential barriers of atomic dimensions (a model for these ions in solids). Special solutions are…
The electronic and magnetic bulk properties of half-metallic Heusler alloys such as Co$_{2}$FeSi, Co$_{2}$FeAl, Co$_{2}$MnSi and Co$_{2}$MnAl are investigated by means of {\em ab initio} calculations in combination with Monte Carlo…
We report a numerical study of the equation of state of crystalline body-centered-cubic (BCC) hydrogen, tackled with a variety of complementary many-body wave function methods. These include continuum stochastic techniques of fixed-node…
Electronic structure of the manganese oxide solid is studied by the quantum Monte Carlo (QMC) methods. The trial wavefunctions are built using orbitals from unrestricted Hartree-Fock and Density Functional Theory, and the electron-electron…
A possibility of the electronic origin of the high-temperature superconductivity in cuprates is probed with the quantum Monte Carlo method by revisiting the three-band Hubbard model comprising Cu$3d_{x^2-y^2}$ and O$2p_\sigma$ orbitals. The…
The expressions for average densities of currents and charges induced by a weak electromagnetic field in spatially inhomogeneous systems are obtained. The case of finite temperatures is considered. It is shown that average values are…