相关论文: A many-body interatomic potential for ionic system…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here…
Using ab initio molecular dynamics simulations, we calculate the physical properties of MgO at conditions extending from the ones encountered in the Earth mantle up to the ones anticipated in giant planet interiors such as Jupiter. We pay…
We introduce the proper orthogonal descriptors for efficient and accurate interatomic potentials of multi-element chemical systems. The potential energy surface of a multi-element system is represented as a many-body expansion of…
New emerging disciplines such as Nanoionics and Iontronics are dealing with the exploitation of mesoscopic size effects in materials, which become visible (if not predominant) when downsizing the system to the nanoscale. Driven by the…
We describe new exact results for a model of ionization of a bound state, induced by an oscillating potential. In particular we have obtained exact expressions, in the form of readily computable rapidly convergent sums, for the energy…
In this work we derive a systematic short-range expansion of the many-body wave function. At leading order, the wave function is factorized to a zero-energy $s$-wave correlated pair and spectator particles, while terms that include energy…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results.…
We derive a general effective many-body theory for bosonic polar molecules in strong interaction regime, which cannot be correctly described by previous theories within the first Born approximation. The effective Hamiltonian has additional…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
In this work we introduce an extended version of the formalism proposed originally by Taurines et al. that considers the effects of many-body forces simulated by non-linear self-couplings and meson-meson interaction contributions. In this…
A simple approach to the many-polaron problem for both weak and intermediate electron-phonon coupling and valid for densities much smaller than those typical of metals is presented. Within the model the total energy, the collective modes…
We rigorously discuss the large-$N$ thermodynamics of a Bose gas with a short-range two-body potential. Considering the system as a mixture of $N$ identical components with symmetrical interaction we calculated numerically the temperature…
Experiments with polymer latex solutions show the coexistence of order-disorder structures of macroions. Because of the large macroions' sizes, this order-disorder phase coexistence imply the existence of very long-range attractive and…
Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting…
The optimized effective potential equations for atoms have been solved by parameterizing the potential. The expansion is tailored to fulfill the known asymptotic behavior of the effective potential at both short and long distances. Both…
In this paper we develop a simple theory to study the effects of ionic size on ionic distributions around a charged spherical particle. We include a correction to the regular Poisson-Boltzmann equation in order to take into account the size…