Tensor Hypercontraction Equation-of-Motion Second-Order Approximate Coupled Cluster: Electronic Excitation Energies in O ( N 4 ) Time

The tensor hypercontraction (THC) formalism is applied to equation-of-motion second-order approximate coupled cluster singles and doubles (EOM-CC2). The resulting method, THC-EOM-CC2, is shown to scale as O ( N 4 ) , a reduction of one order from the formal O ( N 5 ) scaling of conventional EOM-CC2....

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Veröffentlicht in:	The journal of physical chemistry. B 2013-10, Vol.117 (42), p.12972-12978
Hauptverfasser:	Hohenstein, Edward G, Kokkila, Sara I. L, Parrish, Robert M, Martínez, Todd J
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
Online-Zugang:	Volltext
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