On the inversion of quantum mechanical systems: Determining the amount and type of data for a unique solution

Ömer F. Aliş, Herschel Rabitz, M. Q. Phan, C. Rosenthal, M. Pence

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

The inverse problem of extracting a quantum mechanical potential from laboratory data is studied from the perspective of determining the amount and type of data capable of giving a unique answer. Bound state spectral information and expectation values of time-independent operators are used as data. The Schrödinger equation is treated as finite dimensional and for these types of data there are algebraic equations relating the unknowns in the system to the experimental data (e.g., the spectrum of a matrix is related algebraically to the elements of the matrix). As these equations are polynomials in the unknown parameters of the system, it is possible to determine the multiplicity of the solution set. With a fixed number of unknowns the effect of increasing the number of equations on the multiplicity of solutions is assessed. In general, if the number of the equations matches the number of the unknowns, the solution set is denumerable. A result on the solvability of polynomial equations is extended to the case where the number of equations exceeds the number of unknowns. We show that if one has more equations than the number of unknowns, genetically a unique solution exists. Several examples illustrating these results are provided.

Original languageEnglish (US)
Pages (from-to)65-78
Number of pages14
JournalJournal of Mathematical Chemistry
Volume35
Issue number1
DOIs
StatePublished - Jan 1 2004

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Applied Mathematics

Keywords

  • Quantum mechanical systems
  • Schrödinger equation

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