New software for finding transition states by probing accessible, or ergodic, regions

Molecular Simulation

Volumn 33, Issue 15, 2007, Pages 1229-1231

  Woodley, S M ^a   Walker, A M ^b  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

Ergodic regions, Software; Ionic diffusion; Transition states

Indexed keywords

DIFFUSION; ITERATIVE METHODS; MAGNESIUM; PERIODIC STRUCTURES; TEMPERATURE MEASUREMENT;

BUBBLE CODES; INTERSTITIAL DIFFUSIONS; IONIC DIFFUSIONS; TRANSITION STATES;

COMPUTER SOFTWARE;

EID: 36949033887     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020701714579     Document Type: Article

References (4)

1. J.C. Schön, H. Putz, M. Jansen. Studying the energy hypersurface of continuous system-The threshold algorithm. J. Phys.-Conden. Matt., 8, 143 (1996).
2. A. Banerjee, N. Adams, J. Simons, R. Shepard. Search for stationary points on surfaces. J. Phys. Chem., 89, 52 (1985).
3. S. Chakraborty. Rates and mechanisms of Fe-Mg interdiffusion in olivine at 980-1300°C. J. Geophys. Res., 120, 12317 (1997).
4. A.M. Walker, S.M. Woodley, B. Slater, K. Wright. A computational study of magnesium point defects and diffusion in forsterite, Submitted.