Car-Parrinello molecular dynamics
GPTKB entity
Statements (23)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
computational method
|
| gptkbp:application |
study of biological molecules
simulation of chemical reactions study of liquids study of solids |
| gptkbp:basedOn |
gptkb:density_functional_theory
molecular dynamics |
| gptkbp:distinctFrom |
gptkb:Born-Oppenheimer_molecular_dynamics
|
| gptkbp:enables |
ab initio molecular dynamics simulations
|
| gptkbp:field |
computational chemistry
condensed matter physics materials science |
| https://www.w3.org/2000/01/rdf-schema#label |
Car-Parrinello molecular dynamics
|
| gptkbp:introducedIn |
1985
|
| gptkbp:inventedBy |
Michele Parrinello
Roberto Car |
| gptkbp:notablePublication |
Car, R. & Parrinello, M. (1985). Unified Approach for Molecular Dynamics and Density-Functional Theory. Physical Review Letters, 55(22), 2471–2474.
|
| gptkbp:software |
gptkb:CP2K
gptkb:Quantum_ESPRESSO CPMD |
| gptkbp:uses |
fictitious dynamics for electronic degrees of freedom
|
| gptkbp:bfsParent |
gptkb:NWChem
|
| gptkbp:bfsLayer |
6
|