Doubly Nudged Elastic Band Method
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Description: A framework for finding transition states based on the nudged elastic band method, balancing accuracy with efficiency.
The doubly nudged elastic band method and its applications The doubly nudged elastic band method and its applications The main problems with finding transition states and pathways using the nudged elastic band (
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WEBSITE Info
| Page title: | The doubly nudged elastic band method and its applications |
| Keywords: | DNEB, NEB, Doubly nudged elastic band method, L-BFGS, limited-memory quazi-Newton, Broyden-Fletcher-Goldfarb-Shanno minimisation algorithm, Eigenvector-following, revised connection algorithm, Lennard-Jones cluster, 75-atom, 38-atom, Minimal energy pathway, Overall rotation and translation, Potential energy surface, QVV, Quenched VV minimisation algorithm, SQVV, slow-response quenched velocity Verlet minimiser, Transition state, Velocity Verlet integrator, double-ended methods, endpoints, linear interpolation guessing, double-funnel morphology, degenerate rearrangement, permutational rearrangement, localization index, path length asymmetry index, barrier asymmetry index |
| Description: | Doubly nudged elastic band method test cases |
| IP-address: | 86.6.184.11 |
WHOIS Info
| NS | Name Server: CELESTIALUNVEILING.CO.UK Name Server: TRYGUB.DYNDNS.ORG |
| WHOIS | Status: ok |
| Date | Creation Date: 15-nov-2003 Expiration Date: 15-nov-2014 |