title: Communication: The distinguishable cluster approximation.
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.
authors.affiliation: Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom. dnkats@gmail.com
authors.forename: Daniel
authors.initials: D
authors.lastname: Kats
authors.forename: Frederick R
authors.initials: FR
authors.lastname: Manby