On the spin and symmetry adaptation of the density matrix renormalization group method

The Journal of Chemical Physics
Dominika Zgid, Marcel Nooijen

Abstract

We present a spin-adapted density matrix renormalization group (DMRG) algorithm designed to target spin and spatial symmetry states that can be difficult to obtain while using a non-spin-adapted algorithm. The algorithmic modifications that have to be introduced into the usual density matrix renormalization group scheme in order to spin adapt it are discussed, and it is demonstrated that the introduced modifications do not change the overall scaling of the method. The new approach is tested on HNCO, a model system, that has a singlet-triplet curve crossing between states of the same symmetry. The advantages of the spin-adapted DMRG scheme are discussed, and it is concluded that the spin-adapted DMRG method converges better in almost all cases and gives more parallel curves to the full configuration interaction result than the non-spin-adapted method. It is shown that the spin-adapted DMRG energies can be lower than the ones obtained from the non-spin-adapted scheme. Such a counterintuitive result is explained by noting that the spin-adapted method is not a special case of the non-spin-adapted one; consequently, the spin-adapted result is not an upper bound for the non-spin-adapted energy.

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Citations

Jul 25, 2013·Nature Chemistry·Yuki KurashigeTakeshi Yanai
Apr 3, 2012·The Journal of Chemical Physics·Sandeep Sharma, Garnet Kin-Lic Chan
Feb 12, 2014·The Journal of Chemical Physics·Travis V HarrisKeiji Morokuma
Mar 3, 2012·The Journal of Chemical Physics·Takeshi Yanai, Toru Shiozaki
Mar 26, 2009·The Journal of Chemical Physics·Liguo KongMarcel Nooijen
Jun 15, 2011·The Journal of Chemical Physics·Dipayan DattaMarcel Nooijen
Apr 17, 2008·The Journal of Chemical Physics·Dominika Zgid, Marcel Nooijen
Apr 17, 2008·The Journal of Chemical Physics·Debashree GhoshGarnet Kin-Lic Chan
Aug 20, 2014·The Journal of Chemical Physics·Ron ShepardScott R Brozell
Jan 12, 2011·Annual Review of Physical Chemistry·Garnet Kin-Lic Chan, Sandeep Sharma
Jan 24, 2015·The Journal of Chemical Physics·Roberto Olivares-AmayaGarnet Kin-Lic Chan
Jan 24, 2016·The Journal of Chemical Physics·Sandeep SharmaAli Alavi
Nov 18, 2015·Journal of Chemical Theory and Computation·Weifeng Hu, Garnet Kin-Lic Chan
Dec 8, 2014·The Journal of Chemical Physics·Shane M Parker, Toru Shiozaki
Apr 10, 2016·The Journal of Chemical Physics·Sebastian Keller, Markus Reiher
Apr 12, 2016·Journal of Chemical Theory and Computation·Jacob Fosso-TandeA Eugene DePrince
Sep 17, 2015·The Journal of Chemical Physics·Sandeep Sharma, Ali Alavi
Jul 6, 2014·The Journal of Chemical Physics·Sebastian WoutersDimitri Van Neck
Jun 15, 2015·The Journal of Chemical Physics·Erik Donovan HedegårdMarkus Reiher
Apr 2, 2014·Physical Chemistry Chemical Physics : PCCP·Yuki KurashigeTakeshi Yanai
Jun 24, 2016·The Journal of Chemical Physics·Elvira R Sayfutyarova, Garnet Kin-Lic Chan
Aug 9, 2016·The Journal of Chemical Physics·Sebastian WoutersDimitri Van Neck
Jan 10, 2012·Chemical Reviews·Dmitry I LyakhRodney J Bartlett
Jan 7, 2017·Journal of Chemical Theory and Computation·Sandeep SharmaAli Alavi
Feb 6, 2017·The Journal of Chemical Physics·Guillaume JeanmairetAli Alavi
Apr 12, 2017·Physical Chemistry Chemical Physics : PCCP·Geng DongUlf Ryde
May 4, 2017·Journal of Chemical Theory and Computation·Zhendong Li, Garnet Kin-Lic Chan
Jul 22, 2017·Journal of Chemical Theory and Computation·Elvis MaradzikeA Eugene DePrince
Jun 7, 2008·Physical Chemistry Chemical Physics : PCCP·Garnet Kin-Lic Chan

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Software Mentioned

DMRG

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