A scalable parallel algorithm has been designed to study long-time dynamics of many-atom systems based on the nudged elastic band method, which performs mutually constrained molec...
: The minimum energy path (MEP) is an important reaction path concept of theoretical chemistry, and the nudged elastic band (NEB) method with its many facets is a central method to...
The understanding of H diffusion in materials is pivotal to designing suitable processes. Though a nudged elastic band (NEB)+molecular dynamics (MD)/quantum mechanics (QM) algori...
Abstract: A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with HartreeFock, density functional theory (DFT), and post-HF (RIMP2, MP2, CCSD) capab...
H. Lee Woodcock III, Milan Hodoscek, Andrew T. B. ...