We present results illustrating the effects of using explicit summation terms for the $r^{-6}$ dispersion term on the interfacial properties of a Lennard-Jones fluid and SPC/E water. For the Lennard-Jones fluid, we find that the use of long-range summations, even with a short ``crossover radius,'' yields results that are consistent with simulations using large cutoff radii. Simulations of SPC/E water demonstrate that the long-range dispersion forces are of secondary importance to the Coulombic forces. In both cases, we find that the ratio of box size $L_{\parallel}$ to crossover radius $r_{\rm c}^{\mathbf k}$ plays an important role in determining the magnitude of the long-range dispersion correction, although its effect is secondary when Coulombic interactions are also present.
Ewald-based Long-Range Message Passing for Molecular Graphs
Max Planck Institute for the Science of Light(马克斯·普朗克光科学研究所);Friedrich-Alexander-Universität Erlangen-Nürnberg(埃尔朗根-纽伦堡弗里德里希-亚历山大大学);Ludwig-Maximilians-Universität München(慕尼黑路德维希-马克西米利安大学);Technical University of Munich(慕尼黑工业大学);Google Research(谷歌研究院)
Physics-Informed Long-Range Coulomb Correction for Machine-learning Hamiltonians
Key Laboratory of Computational Physical Sciences (Ministry of Education)(计算物理科学国家重点实验室(教育部));Institute of Computational Physical Sciences(计算物理科学研究院);State Key Laboratory of Surface Physics(表面物理国家重点实验室);Department of Physics, Fudan University, Shanghai, 200433, China.(复旦大学物理系,上海,200433,中国)
Learning charges and long-range interactions from energies and forces
UC Berkeley(加州大学伯克利分校);Bakar Institute of Digital Materials for the Planet, UC Berkeley(加州大学伯克利分校行星数字材料巴卡尔研究所);The Institute of Science and Technology Austria(奥地利科学技术研究所)
Long-range electrostatics for machine learning interatomic potentials is easier than we thought
Department of Chemistry, UC Berkeley, California 94720, United States(加州大学伯克利分校化学系);Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, 94720, United States(伯克利国家实验室化学科学部);Bakar Institute of Digital Materials for the Planet, UC Berkeley, California 94720, United States(为地球数字化材料研究所);The Institute of Science and Technology Austria, Am Campus 1, 3400 Klosterneuburg, Austria(奥地利科学与技术研究所)