Searching for transition paths in multidimensional space with a fixed repulsive bias potential

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Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2004
Major/Subject
Mcode
Degree programme
Language
en
Pages
033405/1-4
Series
Physical Review B, Volume 69, Issue 3
Abstract
An efficient method for searching for transition paths in a multidimensional configuration space is proposed. It is based on using a fixed, locally repulsive bias potential, which forces the system to move from a given initial state to a different final state. This simple method is very effective in determining nearby configurations and possible transition paths for many-particle systems. Once the approximate transition paths are known, the corresponding activation energies can be computed using, e.g., the nudged elastic band method. The usefulness of the present method is demonstrated for both classical and quantum-mechanical systems.
Description
Keywords
computational techniques, numerical methods, potential energy surface, transition paths, transition state
Other note
Citation
Trushin, O. S. & Salo, P. & Ala-Nissilä, Tapio & Ying, S. C. 2004. Searching for transition paths in multidimensional space with a fixed repulsive bias potential. Physical Review B. Volume 69, Issue 3. P. 033405/1-4. ISSN 1098-0121 (printed). DOI: 10.1103/physrevb.69.033405.