ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS
Cited 2 times inCited 2 times in
- ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS
- Jun, S.; Pendurti, S.; Lee, I. -H.; Kim, Sung Youb; Park, H. S.; Kim, Y. -H.
- ab initio calculations; activation energy; least-action principle; Molecular dynamics; transition pathways
- Issue Date
- IMPERIAL COLLEGE PRESS
- INTERNATIONAL JOURNAL OF APPLIED MECHANICS, v.1, no.3, pp.469 - 482
- Action-derived molecular dynamics (ADMD) is a numerical method to search for minimum-energy dynamic pathways on the potential-energy surface of an atomic system. The method is based on Hamilton's least-action principle and has been developed for problems of activated processes, rare events, and long-time simulations. In this paper, ADMD is further extended to incorporate ab initio total-energy calculations, which enables the detailed electronic analysis of transition states as well as the exploration of energy landscapes. Three numerical examples are solved to demonstrate the capability of this action-derived ab initio molecular dynamics (MD). The proposed approach is expected to circumvent the severe time-scale limitation of conventional ab intio MD simulations.
- ; Go to Link
Appears in Collections:
- MNE_Journal Papers
- Files in This Item:
- There are no files associated with this item.
can give you direct access to the published full text of this article. (UNISTARs only)
Show full item record
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.