相关论文: The Ab-Initio Simulation of the Liquid Ga-Se Syste…

Soda-lime-silica is a glassy system of strong industrial interest. In order to characterize its liquid state properties, we performed molecular dynamics simulations employing an aspherical ion model that includes atomic polarization and…

The total energies and the spin states for atoms and their first ions with Z = 1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) to the exchange-correlation (xc)…

The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio…

We investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…

We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…

The dynamics of spin-boson systems at very low temperatures has been studied using a real-time path-integral simulation technique which combines a stochastic Monte Carlo sampling over the quantum fluctuations with an exact treatment of the…

We extend the ab initio molecular dynamics (AIMD) method based on density functional theory to the nonequilibrium situation where an electronic current is present in the electronic system. The dynamics is treated using the semi-classical…

To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…

We compute the transport properties of one dimensional interacting electrons, also known as a Luttinger liquid. We show that a renormalization group study allows to obtain the temperature dependence of the conductivity in an intermediate…

Thermodynamic and electronic properties are obtained for a lattice-gas model fluid with self-consistent, partial, occupation of its sites; the self consistency consists in obtaining ionic configurations from grand-canonical Monte Carlo…

Multilayer structures on the basis of n-type (In,Fe)Sb and p-type (Ga,Fe)Sb diluted magnetic semiconductors (DMS) along with separate (In,Fe)Sb and (Ga,Fe)Sb layers were fabricated on GaAs substrates by pulsed laser sputtering of InSb,…

The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…

Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…

We investigate the surface electronic structure and thermodynamic stability of the SrTiO3 (111) slabs using density functional theory. We observe that, for Ti-terminated slabs it is indeed possible to create a two-dimensional electron gas…

We present a theoretical study of the phase diagram and the structure of a fluid adsorbed in high-porosity aerogels by means of an integral-equation approach combined with the replica formalism. To simulate a realistic gel environment, we…

We present results of first principle numerical simulations of the Bose one-component plasma, i.e., a Bose gas with pairwise Coulomb interactions among particles and a uniform neutralizing background. We compute the superconducting…

We have used a field-penetration method to measure thermodynamic compressibility of a moderately interacting two-dimensional electron system ($r_{s}$ $\approx$ 0.5-3) in a three terminal GaAs/AlGaAs device, fabricated with an epitaxial…

We introduce the ideal Gaussian glass-forming system as a model to describe the thermodynamics and dynamics of supercooled liquids on a local scale in terms of the properties of the potential energy landscape (PEL). The first ingredient is…

This paper presents a unified approach to the modeling and computation of the Kubo conductivity of incommensurate bilayer heterostructures at finite temperature. Firstly, we derive an expression for the large-body limit of Kubo-Greenwood…

The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…