Symbolic algebra in quantum chemistry

Research output: Contribution to journalArticlepeer-review

Abstract

Complex symbolic algebra, such as the manipulation of second-quantized operators, Slater determinants, Feynman diagrams, is inevitable in quantum chemistry. Increasingly, these operations are performed by the computerized systems that can handle higher mathematical constructs than just numbers and simple arithmetic. This article reviews these new algorithms that automate the algebraic transformation and computer implementation of many-body quantum-mechanical methods for electron correlation. They enable a whole new class of highly complex but vastly accurate methods, the manual development of which is no longer practical.

Original languageEnglish (US)
Pages (from-to)2-17
Number of pages16
JournalTheoretical Chemistry Accounts
Volume116
Issue number1-3
DOIs
StatePublished - Aug 2006
Externally publishedYes

Keywords

  • Automated derivation and implementation
  • Determinant- and string-based methods
  • Electron correlation
  • Symbolic algebra

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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