Alchemical variations of intermolecular energies according to molecular grand-canonical ensemble density functional theory

O. Anatole Von Lilienfeld, Mark Tuckerman

Research output: Contribution to journalArticle

Abstract

Molecular grand-canonical density functional theory [J. Chem. Phys. 2006, 125, 154104] is employed for the alchemical variation of intermolecular energies due to changes in the chemical composition of small molecules. We investigate the interaction of a fixed binding target, formic acid, with a restricted chemical space, corresponding to an isoelectronic 10-proton system which includes molecules such as CH4, NH3, H2O, and HF. Differential expressions involving the nuclear chemical potential are derived, numerically evaluated, tested with respect to finite difference results, and discussed regarding their suitability as gradients of the intermolecular energy with respect to compositional variations.

Original languageEnglish (US)
Pages (from-to)1083-1090
Number of pages8
JournalJournal of Chemical Theory and Computation
Volume3
Issue number3
DOIs
StatePublished - May 2007

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formic acid
Density functional theory
density functional theory
Molecules
Chemical potential
Formic acid
Protons
molecules
chemical composition
gradients
protons
energy
Chemical analysis
interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Science Applications

Cite this

Alchemical variations of intermolecular energies according to molecular grand-canonical ensemble density functional theory. / Anatole Von Lilienfeld, O.; Tuckerman, Mark.

In: Journal of Chemical Theory and Computation, Vol. 3, No. 3, 05.2007, p. 1083-1090.

Research output: Contribution to journalArticle

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