6533b862fe1ef96bd12c6bd8
RESEARCH PRODUCT
Linear-scaling self-consistent field theory based molecular dynamics: application to C60buckyballs colliding with graphite
Dorothee RichtersThomas D. Kühnesubject
PhysicsWork (thermodynamics)Fullerene010304 chemical physicsCondensed Matter::OtherGeneral Chemical EngineeringGeneral ChemistryCondensed Matter PhysicsCollision01 natural sciencesLangevin equationCondensed Matter::Materials ScienceMolecular dynamicsClassical mechanicsModeling and Simulation0103 physical sciencesPhysics::Atomic and Molecular ClustersLinear scaleGeneral Materials ScienceField theory (psychology)Graphite010306 general physicsInformation Systemsdescription
In this work, we investigate the collision of a C fullerene with graphite using large-scale molecular dynamics simulations, where the interatomic forces are computed ‘on-the-fly’ by means of self-c...
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-09-06 | Molecular Simulation |