Constructing global functional maps between molecular potentials and quantum observables

J. M. Geremia, Herschel Albert Rabitz, Carey Rosenthal

Research output: Contribution to journalArticle

23 Scopus citations

Abstract

A functional mapping procedure was developed to globally represent and explore potential-observable relationships. The solutions of the Schrodinger equation were used to express an observable's behavior as a function of the potential of the quantum system. By developing the mapping concept, the scaling behavior of the observable can be measured as the number of times the Schrodinger equation must be solved during the learning process.

Original languageEnglish (US)
Pages (from-to)9325-9336
Number of pages12
JournalJournal of Chemical Physics
Volume114
Issue number21
DOIs
StatePublished - Jun 1 2001

All Science Journal Classification (ASJC) codes

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

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