Error bounds for molecular Hamiltonians inverted from experimental data

J. M. Geremia, Herschel Rabitz

Research output: Contribution to journalArticle

Abstract

Inverting experimental data provides a powerful technique for obtaining information about molecular Hamiltonians. However, rigorously quantifying how laboratory error propagates through the inversion algorithm has always presented a challenge. In this paper, we develop an inversion algorithm that realistically treats experimental error. It propagates the distribution of observed laboratory measurements into a family of Hamiltonians that are statistically consistent with the distribution of the data. This algorithm is built upon the formalism of map-facilitated inversion to alleviate computational expense and permit the use of powerful nonlinear optimization algorithms. Its capabilities are demonstrated by identifying inversion families for the [Formula Presented] and [Formula Presented] states of [Formula Presented] that are consistent with the laboratory data.

Original languageEnglish (US)
Number of pages1
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume67
Issue number2
DOIs
StatePublished - Jan 1 2003

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics

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