BROWSE

Related Researcher

Author

Kim, Sung Youb
Computational Advanced Nanomechanics (CAN) Lab
Research Interests
  • Computational Mechanics

ITEM VIEW & DOWNLOAD

ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS

Cited 2 times inthomson ciCited 2 times inthomson ci
Title
ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS
Author
Jun, S.Pendurti, S.Lee, I. -H.Kim, Sung YoubPark, H. S.Kim, Y. -H.
Keywords
ab initio calculations; activation energy; least-action principle; Molecular dynamics; transition pathways
Issue Date
200909
Publisher
IMPERIAL COLLEGE PRESS
Citation
INTERNATIONAL JOURNAL OF APPLIED MECHANICS, v.1, no.3, pp.469 - 482
Abstract
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.
URI
Go to Link
DOI
http://dx.doi.org/10.1142/S1758825109000277
ISSN
1758-8251
Appears in Collections:
MNE_Journal Papers
Files in This Item:
There are no files associated with this item.

find_unist can give you direct access to the published full text of this article. (UNISTARs only)

Show full item record

qr_code

  • mendeley

    citeulike

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

MENU