Exploring the free energy surface using ab initio molecular dynamics

Samanta, Amit; Morales, Miguel A.; Schwegler, Eric

doi:10.1063/1.4945653

Title: Exploring the free energy surface using ab initio molecular dynamics

Journal Article · Fri Apr 22 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4945653· OSTI ID:1262186

Samanta, Amit ^[1]; Morales, Miguel A. ^[1]; Schwegler, Eric ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Efficient exploration of the configuration space and identification of metastable structures are challenging from both computational as well as algorithmic perspectives. Here, we extend the recently proposed orderparameter aided temperature accelerated sampling schemes to efficiently and systematically explore free energy surfaces, and search for metastable states and reaction pathways within the framework of density functional theory based molecular dynamics. The sampling method is applied to explore the relevant parts of the configuration space in prototypical materials SiO₂ and Ti to identify the different metastable structures corresponding to different phases in these materials. In addition, we use the string method in collective variables to study the melting pathways in the high pressure cotunnite phase of SiO₂ and the hcp to fcc phase transition in Ti.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1262186

Alternate ID(s):: OSTI ID: 1249678

Report Number(s):: LLNL-JRNL-674389; JCPSA6

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 16; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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