Mapping potential energy surfaces

Yudong Wu, Jeffrey D. Schmitt, Roberto Car

Research output: Contribution to journalArticle

17 Scopus citations

Abstract

An approach which uses a coarse-grained non-Markovian dynamics to bias microscopic atomic trajectories to study the T=0 free energy surface was discussed. The accuracy of the reconstructed potential energy surface (PES) was dramatically improved by a simple postprocessing procedure with minor computational overhead. It was found that the PES in coarse-grained space was mapped by performing a constrained minimization every 10fs of an MD run. Analysis shows that the approach was illustrated by conducting conformational analysis on a small organic molecule, demonstrating its superiority over traditional unbiased approaches in sampling PES in coarse-grained space.

Original languageEnglish (US)
Pages (from-to)1193-1200
Number of pages8
JournalJournal of Chemical Physics
Volume121
Issue number3
DOIs
StatePublished - Jul 15 2004

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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