Constructing global functional maps between molecular potentials and quantum observables

J. M. Geremia; Herschel Rabitz; Carey Rosenthal

doi:10.1063/1.1370947

Constructing global functional maps between molecular potentials and quantum observables

J. M. Geremia, Herschel Rabitz, Carey Rosenthal

Research output: Contribution to journal › Article › peer-review

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 language	English (US)
Pages (from-to)	9325-9336
Number of pages	12
Journal	Journal of Chemical Physics
Volume	114
Issue number	21
DOIs	https://doi.org/10.1063/1.1370947
State	Published - Jun 1 2001

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1370947

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title = "Constructing global functional maps between molecular potentials and quantum observables",

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.",

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AB - 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.

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Constructing global functional maps between molecular potentials and quantum observables

Abstract

All Science Journal Classification (ASJC) codes

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