相关论文: The Tersoff potential for extreme environment
In this paper we derive an equation of state for liquid cesium based on a suggested potential function in accord to the characteristics large attraction and soft repulsion at the asymptotes of interaction potentials. By considering the…
Systems of particles interacting via inverse-power law potentials have an invariance with respect to changes in length and temperature, implying a correspondence in the dynamics and thermodynamics between different `isomorphic' sets of…
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,…
A revised version of the semilocal exchange-correlation functional [Phys. Rev. Lett. 117, 073001 (2016)] (TM) is proposed by incorporating the modifications to its correlation content obtained from the full high-density second-order…
We derive expressions of interatomic force and heat current for many-body potentials such as the Tersoff, the Brenner, and the Stillinger-Weber potential used extensively in molecular dynamics simulations of covalently bonded materials.…
We show how the stability conditions for a system of interacting fermions that conventionally involve variations of thermodynamic potentials can be rewritten in terms of one- and two-particle correlators. We illustrate the applicability of…
A theory for thermodynamic induction (TI) under isothermal conditions is presented. This includes a treatment of the Helmholtz free energy budget available for a gate variable to utilize towards aiding another variable's approach towards…
Large scale features of a randomly isotropically forced incompressible and unbounded rotating fluid are examined in perturbation theory. At first order in both the random force amplitude and the angular velocity we find two types of…
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…
The development of modern ab initio methods has rapidly increased our understanding of physics, chemistry and materials science. Unfortunately, intensive ab initio calculations are intractable for large and complex systems. On the other…
The resummation of large thermal corrections to the effective potential is mandatory for the accurate prediction of phase transitions. We discuss the accuracy of different prescriptions to perform this resummation at the one- and two-loop…
We have extended the range of the high-pressure optical spectroscopy to the far-infrared region keeping the accuracy of ambient-pressure experiments. The newly-developed method offers a powerful tool for the study of pressure-induced phase…
The physical impossibility of heat transfer under isothermal conditions implies that the classical expression for the entropy of the ideal gas may not be compatible with the internal energy of the gas itself. A corrected expression of the…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
Dissipative processes in relativistic fluids are known to be important in the analyses of the hot QCD matter created in high-energy heavy-ion collisions. In this work, I consider dissipative corrections to energy and conserved charge…
The behavior of hydrogen in iron and iron alloys is of interest in many fields of physics and materials science. To enable large-scale molecular dynamics simulations of systems with Fe-H interactions, we develop, based on density-functional…
It is known that if $f: \mathbb{S}^{1} \rightarrow \mathbb{S}^{1}$ is a transitive $C^{1+\alpha}$-local diffeomorphism non-invertible and non-uniformly expanding, then there is a unique parameter $t_{0} \in (0 , 1]$ such that the…
The mechanical force from light -- radiation pressure -- provides an intrinsic nonlinear interaction. Consequently, optomechanical systems near their steady state, such as the canonical optical spring, can display non-analytic behavior as a…
An analytic representation of the short-range repulsion energy in ionic systems is described that allows for the fact that ions may change their size and shape depending on their environment. This function is extremely efficient to evaluate…
The accurate molecular dynamics simulation of weakly bound adhesive complexes, such as supported graphene, is challenging due to the lack of an adequate interface potential. Instead of the widely used Lennard-Jones potential for weak and…