ab initio molecular dynamics
GPTKB entity
Statements (28)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
computational chemistry method
|
| gptkbp:alternativeName |
first-principles molecular dynamics
|
| gptkbp:application |
biochemistry
condensed matter physics materials science chemical reactions |
| gptkbp:developedBy |
Roberto Car and Michele Parrinello
|
| gptkbp:field |
computational physics
theoretical chemistry |
| gptkbp:firstDescribed |
1985
|
| https://www.w3.org/2000/01/rdf-schema#label |
ab initio molecular dynamics
|
| gptkbp:input |
electronic structure
atomic positions |
| gptkbp:limitation |
computationally expensive
|
| gptkbp:notable_for |
gptkb:Car-Parrinello_molecular_dynamics
gptkb:Born-Oppenheimer_molecular_dynamics |
| gptkbp:output |
thermodynamic properties
molecular trajectories |
| gptkbp:relatedTo |
quantum chemistry
molecular dynamics classical molecular dynamics |
| gptkbp:requires |
high-performance computing
|
| gptkbp:usedFor |
simulating molecular systems
|
| gptkbp:uses |
gptkb:density_functional_theory
gptkb:Hartree-Fock_theory quantum mechanical calculations |
| gptkbp:bfsParent |
gptkb:Molecular_dynamics
|
| gptkbp:bfsLayer |
6
|