Ab initio and classical molecular dynamics calculations of the high-pressure melting of Ne
2008 (English)In: Journal of Physics, Conference Series, ISSN 1742-6588, E-ISSN 1742-6596, Vol. 121Article in journal (Refereed) Published
Classical molecular dynamics (CMD) calculations are fast but are heavily dependent on the potential feasibility. On the other hand, first-principles (ab initio) molecular dynamics (AIMD) does not use any empirical knowledge, but can be extremely time consuming. As both techniques have been applied to study melting at extreme conditions, a comparison of the methods is motivated. Furthermore, when melting is studied with MD, the use of coexistent solid and liquid structures (two-phase) in the initial simulation configuration, instead of a only a solid structure (one-phase), can have a significant impact. In this work, comparisons have been made between CMD and AIMD methods applied to one- and two-phase systems for the melting of Ne at high pressure.
Place, publisher, year, edition, pages
2008. Vol. 121
Classical molecular dynamics, Empirical knowledge, Extreme conditions, High pressure melting, Liquid structures, Simulation configuration, Solid structures, Two phase systems, Calculations, Melting, Molecular dynamics
IdentifiersURN: urn:nbn:se:kth:diva-154110DOI: 10.1088/1742-6596/121/1/012005ISI: 000303157800005ScopusID: 2-s2.0-65249156974OAI: oai:DiVA.org:kth-154110DiVA: diva2:758142
QC 201410242014-10-242014-10-142015-10-06Bibliographically approved