Many-body optimization using an ab initio Monte Carlo method

Ned C. Haubein, Scott A. McMillan, Linda J. Broadbelt*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


Advances in computing power have made it possible to study solvated molecules using ab initio quantum chemistry. Inclusion of discrete solvent molecules is required to determine geometric information about solute/solvent clusters. Monte Carlo methods are well suited to finding minima in many-body systems, and ab initio methods are applicable to the widest range of systems. A first principles Monte Carlo (FPMC) method was developed to find minima in many-body systems, and emphasis was placed on implementing moves that increase the likelihood of finding minimum energy structures. Partial optimization and molecular interchange moves aid in finding minima and overcome the incomplete sampling that is unavoidable when using ab initio methods. FPMC was validated by studying the boron trifluoride-water system, and then the method was used to examine the methyl carbenium ion in water to demonstrate its application to solvation problems.

Original languageEnglish (US)
Pages (from-to)68-74
Number of pages7
JournalJournal of Chemical Information and Computer Sciences
Issue number1
StatePublished - Jan 2003

ASJC Scopus subject areas

  • Information Systems
  • General Chemistry
  • Computer Science Applications
  • Computational Theory and Mathematics


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