期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 12, 期 8, 页码 3851-3870出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.6b00209
关键词
-
资金
- National Science Foundation [DGE-1256259, CHE-0840494]
- Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy [DE-SC0014059]
- UW-Madison, the Advanced Computing Initiative
- Wisconsin Alumni Research Foundation
- Wisconsin Institutes for Discovery
- National Science Foundation
- U.S. Department of Energy's Office of Science
- UW Madison Chemistry Department cluster Phoenix [CHE-0840494]
- U.S. Department of Energy (DOE) [DE-SC0014059] Funding Source: U.S. Department of Energy (DOE)
Short-range repulsion within intermolecular force fields is conventionally described by either Lennard-Jones (A/r(12)) or Born-Mayer (A exp(-Br)) forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of intermolecular distances, thus creating challenges in the development of ab initio force fields and potentially leading to decreased accuracy and transferability. Herein, we derive a novel short-range functional form based on a simple Slater-like model of overlapping atomic densities and an iterated stockholder atom (ISA) partitioning of the molecular electron density. We demonstrate that this Slater-ISA methodology yields a more accurate, transferable, and robust description of the short-range interactions at minimal additional computational cost compared to standard Lennard-Jones or Born-Mayer approaches. Finally, we show how this methodology can be adapted to yield the standard Born-Mayer functional form while still retaining many of the advantages of the Slater-ISA approach.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据