Related papers: Electrical conductivity of high-pressure liquid hy…
The correlation energy of the homogeneous three-dimensional interacting electron gas is calculated using the variational and fixed-node diffusion Monte Carlo methods, with trial functions that include backflow and three-body correlations.…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
We calculate the ground-state energy, pair correlation function, static structure factor, and momentum density of the one-dimensional electron fluid at high density using variational quantum Monte Carlo simulation. For an infinitely thin…
We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with Quantum Monte Carlo forces and energies. Besides the HCP and C2/c-24 phases, we…
Fermi liquid theory is the basic paradigm within which we understand the normal behavior of interacting electron systems, but quantitative values for the parameters that occur in this theory are currently unknown in many important cases.…
We derive a formula for the electrical conductivity of solids that includes relaxation, dissipation, and quantum coherence. The derivation is based on the Kubo formula, with a Mori memory function approach to include dissipation effects at…
Monte Carlo simulations and an analytical approach within the framework of a semiclassical model are presented which permit the determination of Coulomb blockade and single electron charging effects for multiple tunnel junctions coupled in…
We use video microscopy to study a two-dimensional (2D) model fluid of charged colloidal particles suspended in water and compute the pressure from the measured particle configurations. Direct experimental control over the particle density…
Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and thermodynamic averages of solvated systems that requires…
Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
Quantum Monte Carlo (QMC) methods can very accurately compute ground state properties of quantum systems. We applied these methods to a system of boson hard spheres to get exact, infinite system size results for the ground state at several…
The transition metal-oxygen bond appears prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of these…
Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl-water(n) clusters The subsystem composed by HCl and one water molecule was treated within Density Functional…
In the situation of two electro-statically coupled conductors a current in one conductor may induce a current in the other one. We will study this phenomenon, called Coulomb drag, in the Hubbard chain where the two ``conductors'' are given…
Path integral Monte Carlo simulations have been used to study deuterium at high pressure and temperature. The equation of state has been derived in the temperature and density region of 10000 < T < 1000000 K and 0.6 < rho < 2.5 gcm-3. A…
We have used the diffusion quantum Monte Carlo method to calculate the energy band of the two-dimensional homogeneous electron gas (HEG), and hence we have obtained the quasiparticle effective mass and the occupied bandwidth. We find that…
We use the diffusion quantum Monte Carlo to revisit the enthalpy-pressure phase diagram of the various products from the different proposed decompositions of H$_2$S at pressures above 150~GPa. Our results entails a revision of the…
We present an accurate study of the static-nucleus electronic energy band gap of solid molecular hydrogen at high pressure. The excitonic and quasiparticle gaps of the $C2/c$, $Pc$, $Pbcn$, and $P6_3/m$ structures at pressures of 250, 300,…
We use a reactive Monte Carlo simulation method and primitive model of electrolyte to study acid-base equilibrium that controls charge regulation in colloidal systems. The simulations are performed in a semi-grand canonical ensemble in…