Ring Polymer Molecular Dynamics
GPTKB entity
Statements (23)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:Molecular_Dynamics_Method
|
| gptkbp:abbreviation |
gptkb:RPMD
|
| gptkbp:appliesTo |
Condensed Phase Systems
Gas Phase Reactions |
| gptkbp:basedOn |
Path Integral Formalism
|
| gptkbp:citation |
Craig, I. R.; Manolopoulos, D. E. J. Chem. Phys. 121, 3368 (2004)
|
| gptkbp:developedBy |
Manolopoulos Group
|
| gptkbp:enables |
Approximate Quantum Effects in Dynamics
|
| https://www.w3.org/2000/01/rdf-schema#label |
Ring Polymer Molecular Dynamics
|
| gptkbp:introducedIn |
2004
|
| gptkbp:limitation |
Neglects Real-Time Quantum Coherence
|
| gptkbp:publishedIn |
gptkb:Journal_of_Chemical_Physics
|
| gptkbp:relatedTo |
Centroid Molecular Dynamics
Classical Molecular Dynamics Feynman Path Integrals Quantum Transition State Theory |
| gptkbp:software |
gptkb:LAMMPS
i-PI |
| gptkbp:usedFor |
Chemical Reaction Rate Calculations
Quantum Dynamics Simulations |
| gptkbp:uses |
Ring Polymer Representation of Quantum Particles
|
| gptkbp:bfsParent |
gptkb:RPMD
|
| gptkbp:bfsLayer |
7
|