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This content will become publicly available on August 19, 2016

Title: Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fields

Short-range repulsion within inter-molecular force fields is conventionally described by either Lennard-Jones or Born-Mayer forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of inter-molecular 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. Lastly, 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.
 [1] ;  [2] ;  [3] ;  [1]
  1. Univ. of Wisconsin-Madison, Madison, WI (United States)
  2. Queen Mary Univ. of London, London (United Kingdom)
  3. Univ. of Cambridge, Cambridge (United Kingdom)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
Published Article
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Name: Journal of Chemical Theory and Computation; Journal ID: ISSN 1549-9618
American Chemical Society
Research Org:
Univ. of Wisconsin-Madison, Madison, WI (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States