相关论文: A Dipole Polarizable Potential for Reduced and Dop…
While doping is widely used for tuning physical properties of perovskites in experiments, it remains a challenge to exactly know how doping achieves the desired effects. Here, we propose an empirical and computationally tractable model to…
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…
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…
Driven by novel approaches and computational techniques, second-principles atomic potentials are nowadays at the forefront of computational materials science, enabling large-scale simulations of material properties with…
The accuracy of classical physical property predictions using molecular dynamics simulations is determined by the quality of the interatomic potentials. Here we introduce a training approach for empirical interatomic potentials (EIPs) which…
The construction of a reliable potential for GeO2, from first-principles, is described. The obtained potential, which includes dipole polarization effects, is able to reproduce all the studied properties (structural, dynamical and…
Interatomic potentials provide a means to simulate extended length and time scales that are outside the reach of ab initio calculations. The development of an interatomic potential for a particular material requires the optimization of the…
A potential function is presented for describing a system of flexible H$_2$O molecules based on the single center multipole expansion (SCME) of the electrostatic interaction. The model, referred to as SCME/f, includes the variation of the…
We propose the scale-invariant intrinsic hyperpolarizability as a measure of the figure of merit for electrooptic molecules. By applying our analysis to the best second-order nonlinear-optical molecules that are made using the present…
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…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
The work presents the detailed analysis of the water dimer properties. Their parameters are investigated on the basis of a multipole interaction potential extended up to the quadrupole--quadrupole and dipole--octupole terms. All main…
We use laser light shaped by a digital micro-mirror device to realize arbitrary optical dipole potentials for one-dimensional (1D) degenerate Bose gases of 87Rb trapped on an atom chip. Superposing optical and magnetic potentials combines…
We revisit the topic of a dipolar condensate with the recently derived more rigorous pseudo-potential for dipole-dipole interaction [A. Derevianko, Phys. Rev. A {\bf 67}, 033607 (2003)]. Based on the highly successful variational technique,…
In this work we introduce the simplest, lowest-order Landau-like potential for BiFeO$_3$ and La-doped BiFeO$_3$ as an expansion around the paraelectric cubic phase in powers of polarization, FeO$_6$ octahedral rotations and strains. We…
Creating accurate, analytic atom--atom potentials for small organic molecules from first principles can be a time-consuming and computationally intensive task, particularly if we also require them to include explicit polarization terms,…
We evaluate the Casimir-Polder potential between two atoms in the presence of an infinite perfectly conducting plate and at nonzero temperature. In order to calculate the potential, we use a method based on equal-time spatial correlations…