Quantum simulations in materials science: molecular monolayers and crystals

1999

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.