Communication: The distinguishable cluster approximation

Daniel Kats*, Frederick R. Manby

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

69 Citations (Scopus)

Abstract

We present a method that accurately describes strongly correlated states and captures dynamical correlation. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of particle distinguishability between dissociated fragments, whilst retaining the key desirable properties of particle-hole symmetry, size extensivity, invariance to rotations within the occupied and virtual spaces, and exactness for two-electron subsystems. The resulting method, called the distinguishable cluster approximation, smoothly dissociates difficult cases such as the nitrogen molecule, with the modest N-6 computational cost of CCSD. Even for molecules near their equilibrium geometries, the new model outperforms CCSD. It also accurately describes the massively correlated states encountered when dissociating hydrogen lattices, a proxy for the metal-insulator transition, and the fully dissociated system is treated exactly. (C) 2013 AIP Publishing LLC.

Original languageEnglish
Article number021102
Number of pages4
JournalJournal of Chemical Physics
Volume139
Issue number2
DOIs
Publication statusPublished - 14 Jul 2013

Keywords

  • MATRIX RENORMALIZATION-GROUP
  • COUPLED-CLUSTER
  • IDENTICAL PARTICLES
  • QUANTUM-CHEMISTRY
  • FORMULATION

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