相关论文: Hybrid Quantum and Classical Mechanical Monte Carl…
In systems composed of water and hydrocarbons Van der Waals-interactions are dominated by the non-retarded, classical (Keesom) part of the Lifshitz-interaction; the interaction is screened by salt and extends over mesoscopic distances of…
Monte Carlo simulations are performed in classical phase space for a one-dimensional quantum harmonic crystal. Symmetrization effects for spinless bosons and fermions are quantified. The algorithm is tested for a range of parameters against…
Highly concentrated aqueous lithium chloride solutions were investigated by classical molecular dynamics (MD) and reverse Monte Carlo (RMC) simulations. At first MD calculations were carried out applying twenty-nine combinations of…
We develop a hybrid Monte Carlo method to efficiently compute the physical observables from the samplings of the Laughlin and the Moore-Read wave functions of fractional quantum Hall (FQH) systems. With the advancements in methodology,…
In this study, molecular dynamic simulations are employed to investigate the nucleation of NaCl crystal in solutions. According to the simulations, the dissolved behaviors of NaCl in water are dependent on ion concentrations. With…
Detailed numerical results obtained with state-of-the-art Quantum Monte Carlo (QMC) simulations are presented for the superfluid phase of $^4$He at saturated vapor pressure. The aim of this contribution is that of providing reliable,…
We have studied the solubility of molecular hydrogen in bulk liquid $^4$He at zero temperature using the diffusion Monte Carlo method and realistic interatomic potentials between the different species of the mixture. Around the $^4$He…
The conventional theory of homogeneous and heterogeneous nucleation in a supersaturated vapor is tested by Monte Carlo simulations of the lattice gas (Ising) model with nearest-neighbor attractive interactions on the simple cubic lattice.…
We use a two-fluid model combining the quantum Green's function technique for the electrons and a classical HNC description for the ions to calculate the high-density equation of state of hydrogen. This approach allows us to describe fully…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…
We present a study of hydrogen at pressures higher than molecular dissociation using the Coupled Electron-Ion Monte Carlo method. These calculations use the accurate Reptation Quantum Monte Carlo method to estimate the electronic energy and…
Phase transitions of fluid mixtures of the type introduced by Stillinger and Helfand are studied using a continuum version of the invaded cluster algorithm. Particles of the same species do not interact, but particles of different types…
Density functional theory (DFT) is widely used in surface science, but gives poor accuracy for oxide surface processes, while high-level quantum chemistry methods are hard to apply without losing basis-set quality. We argue that quantum…
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…
In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride ions in water droplets. In our approach, we combine a…
We introduce a new criterion--based on multipole dynamical correlations calculated within Reptation Quantum Monte Carlo--to discriminate between a melting vs. freezing behavior in quantum clusters. This criterion is applied to small…
Monodisperse ensembles of particles that have cluster crystalline phases at low temperatures can model a number of physical systems, such as vortices in type-1.5 superconductors, colloidal suspensions and cold atoms. In this work we study a…
Hot dense helium is studied with first-principles computer simulations. By combining path integral Monte Carlo and density functional molecular dynamics, a large temperature and density interval ranging from 1000 to 1000000 K and 0.4 to 5.4…
We introduce a multiscale Monte Carlo algorithm to simulate dense simple fluids. The probability of an update follows a power law distribution in its length scale. The collective motion of clusters of particles requires generalization of…
Understanding planetary interiors is directly linked to our ability of simulating exotic quantum mechanical systems such as hydrogen (H) and hydrogen-helium (H-He) mixtures at high pressures and temperatures. Equations of State (EOSs)…