6533b7dafe1ef96bd126e975
RESEARCH PRODUCT
Quantum simulations in materials science: molecular monolayers and crystals
M. ReberM. ReberD. LödingChr. RickwardtM. PresberPeter NielabaPeter Nielabasubject
PhotonMaterials scienceMonte Carlo methodGeneral Physics and AstronomyCrystallographic defectMolecular physicsThermal expansionCondensed Matter::Materials ScienceHardware and ArchitectureMonolayerPath integral formulationPhysical chemistryGraphitePhysics::Chemical PhysicsPath integral Monte Carlodescription
Low temperature properties and anomalies in crystals and molecular monolayers are studied by path integral Monte Carlo (PIMC) simulations. For light particles (H 2 , D 2 ) adsorbed on graphite anomalies in the transition to the low temperature √3-phases have been observed in experiments and are analyzed by PIMC. The computed thermal expansion of various crystalline materials (Si, N 2 ) is in much better agreement with experiments compared to the results obtained with purely classical simulations.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1999-09-01 | Computer Physics Communications |