Acceleration of self-consistent-field convergence in ab initio molecular dynamics and Monte Carlo simulations and geometry optimization

Teruo Atsumi, Hiromi Nakai

Research output: Contribution to journalArticle

12 Citations (Scopus)


We propose a novel acceleration method for self-consistent-field calculations in direct ab initio molecular dynamics/Monte Carlo (AIMD/AIMC) simulations and geometry optimization. This acceleration method, so-called LSMO, predicts an initial guess of molecular orbitals (MOs) for the next simulation step by using the geometric information with the least-squares technique. Numerical tests confirm that the LSMO method is both effective and feasible in the AIMD/AIMC simulations and geometry optimization.

Original languageEnglish
Pages (from-to)102-108
Number of pages7
JournalChemical Physics Letters
Issue number1-3
Publication statusPublished - 2010 Apr 16


ASJC Scopus subject areas

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

Cite this