Born-Oppenheimer molecular dynamics
GPTKB entity
Statements (19)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
computational chemistry method
molecular dynamics simulation technique |
| gptkbp:alternativeTo |
gptkb:Car-Parrinello_molecular_dynamics
|
| gptkbp:basedOn |
gptkb:Born-Oppenheimer_approximation
|
| gptkbp:category |
gptkb:ab_initio_molecular_dynamics
|
| gptkbp:developedBy |
1980s
|
| gptkbp:energyEvaluatedBy |
electronic structure calculation
|
| https://www.w3.org/2000/01/rdf-schema#label |
Born-Oppenheimer molecular dynamics
|
| gptkbp:namedAfter |
gptkb:J._Robert_Oppenheimer
gptkb:Max_Born |
| gptkbp:requires |
potential energy surface calculation
|
| gptkbp:SIM |
atomic motion
|
| gptkbp:treatment |
electrons quantum mechanically
nuclei classically |
| gptkbp:usedIn |
biophysics
computational chemistry materials science |
| gptkbp:bfsParent |
gptkb:VASP
|
| gptkbp:bfsLayer |
6
|