Hybrid atomistic simulation methods for materials systems
Bernstein, Noam, Kermode, James R. and Csanyi, Gabor. (2009) Hybrid atomistic simulation methods for materials systems. Reports on Progress in Physics, Volume 72 (Number 2). Article number 026501. ISSN 0034-4885Full text not available from this repository.
Official URL: http://dx.doi.org/10.1088/0034-4885/72/2/026501
We review recent progress in the methodology of hybrid quantum/classical (QM/MM) atomistic simulations for solid-state systems, from the earliest reports in 1993 up to the latest results. A unified terminology is defined into which the various and disparate schemes fit, based on whether the information from the QM andMMcalculations is combined at the level of energies or forces. We discuss the pertinent issues for achieving ‘seamless’ coupling, the advantages and disadvantages of the proposed schemes and summarize the applications and scientific results that have been obtained to date.
|Item Type:||Journal Article|
|Subjects:||Q Science > QC Physics|
|Divisions:||Faculty of Science > Engineering|
|Journal or Publication Title:||Reports on Progress in Physics|
|Publisher:||Institute of Physics Publishing Ltd.|
|Article Number:||Article number 026501|
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