Abstract
An automated, iterative approach to finding the lowest energy, ionic diffusion paths through a periodic structure has been developed within our new code (written in FORTRAN 77 and named Bubble). The approach is quite general in that it can be applied to find, at a chosen temperature, the accessible (ergodic) regions of a hyper-surface, which is defined across a uniform grid [1]. We describe both our implementation within the Bubble code and its application to locating the approximate transition states for Mg interstitial diffusion in forsterite, which can then be refined using standard transition state searching [2].
| Translated title of the contribution | New software for finding transition states by probing accessible, or ergodic, regions |
|---|---|
| Original language | English |
| Pages (from-to) | 1229 - 1231 |
| Journal | Molecular Simulation |
| Volume | 33 |
| DOIs | |
| Publication status | Published - 2007 |
Fingerprint Dive into the research topics of 'New software for finding transition states by probing accessible, or ergodic, regions'. Together they form a unique fingerprint.
Cite this
Woodley, SM., & Walker, AM. (2007). New software for finding transition states by probing accessible, or ergodic, regions. Molecular Simulation, 33, 1229 - 1231. https://doi.org/10.1080/08927020701714579