A state-specific multireference coupled-cluster method based on the bivariational principle

The Journal of Chemical Physics
Tilmann Bodenstein, Simen Kvaal

Abstract

A state-specific multireference coupled-cluster (MRCC) method based on Arponen's bivariational principle is presented, the bivar-MRCC method. The method is based on single-reference theory and therefore has a relatively straightforward formulation and modest computational complexity. The main difference from established methods is the bivariational formulation, in which independent parameterizations of the wave function (ket) and its complex conjugate (bra) are made. Importantly, this allows manifest multiplicative separability of the state (exact in the extended bivar-MRECC version of the method and approximate otherwise), and additive separability of the energy, while preserving polynomial scaling of the working equations. A feature of the bivariational principle is that the formal bra and ket references can be included as bivariational parameters, which eliminates much of the bias toward the formal reference. A pilot implementation is described, and extensive benchmark calculations on several standard problems are performed. The results from the bivar-MRCC method are comparable to established state-specific multireference methods. Considering the relative affordability of the bivar-MRCC method, it may become a practical tool...Continue Reading

References

Sep 15, 1987·Physical Review A: General Physics·J S ArponenE Pajanne
Sep 17, 2005·The Journal of Chemical Physics·Michael Hanrath
Oct 25, 2006·Journal of Computational Chemistry·Philippe C Hiberty, Sason Shaik
Aug 21, 2009·The Journal of Chemical Physics·Eric ProchnowJürgen Gauss
Mar 25, 2011·The Journal of Chemical Physics·Francesco A Evangelista, Jürgen Gauss
Jan 10, 2012·Chemical Reviews·Dmitry I LyakhRodney J Bartlett
May 23, 2012·The Journal of Chemical Physics·Simen Kvaal
Aug 26, 2016·Scientific Reports·Yao YaoC P Sun
Nov 17, 2017·The Journal of Chemical Physics·Roman SchutskiGustavo E Scuseria
Feb 10, 2018·The Journal of Chemical Physics·Takeshi SatoKenichi L Ishikawa
Jul 25, 2018·The Journal of Chemical Physics·Francesco A Evangelista
Apr 15, 2019·The Journal of Chemical Physics·Thomas Bondo Pedersen, Simen Kvaal
Feb 24, 2020·The Journal of Chemical Physics·Håkon Emil KristiansenThomas Bondo Pedersen

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