Statements (24)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
computational method
|
| gptkbp:citation |
Henkelman, G., Uberuaga, B. P., & Jónsson, H. (2000). A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 113, 9901.
|
| gptkbp:developedBy |
gptkb:Henkelman
Jonsson |
| https://www.w3.org/2000/01/rdf-schema#label |
Nudged Elastic Band method
|
| gptkbp:implementedIn |
gptkb:LAMMPS
gptkb:Quantum_ESPRESSO gptkb:VASP |
| gptkbp:input |
final state
initial state |
| gptkbp:introducedIn |
2000
|
| gptkbp:output |
activation energy
minimum energy path |
| gptkbp:purpose |
finding minimum energy paths
locating transition states |
| gptkbp:relatedTo |
transition state theory
potential energy surface climbing image NEB |
| gptkbp:supportsAlgorithm |
chain-of-states method
|
| gptkbp:usedIn |
computational chemistry
materials science physics |
| gptkbp:bfsParent |
gptkb:VASP
|
| gptkbp:bfsLayer |
6
|