4 search results - page 1 / 1 » A comment to the nudged elastic band method |
JCC
2010
13 years 5 months ago
2010
: 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...
CPHYSICS
2008
13 years 7 months ago
2008
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...
CCGRID
2009
IEEE
13 years 10 months ago
2009
IEEE
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...
JCC
2007
13 years 7 months ago
2007
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...