相关论文: Phase behaviour of empirical potentials of titaniu…

Extending to continuous potentials a cleaving wall molecular-dynamics simulation method recently developed for the hard-sphere system [Phys.Rev.Lett 85, 4751 (2000)], we calculate the crystal-melt interfacial free energies, $\gamma$, for a…

Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free energy…

We construct the complete $U$-$\mu$ phase diagram for harmonically confined ultracold fermionic atoms with repulsive and attractive interactions. ($\mu$ is the chemical potential and $U$ the interaction strength.) Our approach is based on…

In this work the free energy of solid phases is computed for the Lennard-Jones potential and for a model of NaCl. The free energy is evaluated through the Einstein crystal/molecule methodologies using the Molecular Dynamics programs:…

We predict the phase separations of two-dimensional Fermi gases with repulsive contact-type interactions between two spin components. Using density-potential functional theory with systematic semiclassical approximations, we address the…

A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…

Recently the supercooled Wahnstrom binary Lennard-Jones mixture was partially crystallized into ${\rm MgZn_2}$ phase crystals in lengthy Molecular Dynamics simulations. We present Molecular Dynamics simulations of a modified Kob-Andersen…

We investigate the consequences of reparametrizations in the geometric description of thermodynamics analyzing the effects on the thermodynamic phase space. It is known that the contact and Riemannian structures of the thermodynamic phase…

The paper presents a model for liquid uranium dioxide, obtained by improving a simplified ionic model, previously adopted to describe the equation of state of this substance [1]. A "chemical picture" is used for liquid UO2 of stoichiometric…

It has long been predicted that a two-component non-localized Fermi gas will exhibit spontaneous polarization for sufficiently strong repulsive interactions, a phenomenon which is called itinerant ferromagnetism. Recent experiments with…

Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…

We investigate two-dimensional (2d) melting in the presence of a one-dimensional (1d) periodic potential as, for example, realized in recent experiments on 2d colloids subjected to two interfering laser beams. The topology of the phase…

We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…

We consider repulsively-interacting cold fermionic atoms loaded on an optical ladder lattice in a trapping potential. The density-matrix renormalization-group method is used to numerically calculate the ground state for systematically…

We study the influence of the electromagnetic vacuum force on the behaviour of a model device based on materials, like germanium tellurides, that undergo fast and reversible metal-insulator transitions on passing from the crystalline to the…

We consider a modification of the one-dimensional Hubbard model by including an external pairing potential. Guided by analytic bosonization results, we quantitatively determine the grand-canonical zero-temperature phase diagram using both…

We investigate the ground-state phase diagram of the one-dimensional half-filled Hubbard model with an alternating potential--a model for the charge-transfer organic materials and the ferroelectric perovskites. We numerically determine the…

Based on ab initio calculations, a Finnis-Sinclair-type interatomic potential for W-W interactions has been developed. The modified potential is able to reproduce the correct formation energies of self-interstitial atom defects in tungsten,…

We reassess the modeling of amorphous silica bilayers as a two-dimensional classical system whose particles interact with an effective pairwise potential. We show that it is possible to reparameterize the potential developed by Roy, Heyde,…

We present one-dimensional simulation results for the cold atom tunneling experiments by the Heidelberg group [G. Z\"urn {\em{et al.}}, Phys. Rev. Lett. {\bf{108}}, 075303 (2012) and G. Z\"urn {\em{et al.}}, Phys. Rev. Lett. {\bf{111}},…