Speeding up equation of motion coupled cluster theory with the chain of spheres approximation

The Journal of Chemical Physics
Achintya Kumar DuttaRóbert Izsák

Abstract

In the present paper, the chain of spheres exchange (COSX) approximation is applied to the highest scaling terms in the equation of motion (EOM) coupled cluster equations with single and double excitations, in particular, the terms involving integrals with four virtual labels. It is found that even the acceleration of this single term yields significant computational gains without compromising the desired accuracy of the method. For an excitation energy calculation on a cluster of five water molecules using 585 basis functions, the four virtual term is 9.4 times faster using COSX with a loose grid than using the canonical implementation, which yields a 2.6 fold acceleration for the whole of the EOM calculation. For electron attachment calculations, the four virtual term is 15 times and the total EOM calculation is 10 times faster than the canonical calculation for the same system. The accuracy of the new method was tested using Thiel's test set for excited states using the same settings and the maximum absolute deviation over the whole test set was found to be 12.945 cm(-1) (59 μHartree) for excitation energies and 6.799 cm(-1) (31 μHartree) for electron attachments. Using MP2 amplitudes for the ground state in combination with...Continue Reading

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Citations

Jul 28, 2016·The Journal of Chemical Physics·Achintya Kumar DuttaRóbert Izsák
Jul 6, 2016·Journal of Chemical Theory and Computation·Deniz TunaWalter Thiel
Oct 4, 2018·Journal of Computational Chemistry·Christine E SchulzDimitrios A Pantazis
Apr 17, 2017·The Journal of Chemical Physics·Varun RishiRodney J Bartlett
Nov 5, 2019·The Journal of Chemical Physics·Edward G HohensteinTodd J Martínez
Jun 15, 2020·The Journal of Chemical Physics·Frank NeeseChristoph Riplinger
Apr 8, 2017·The Journal of Chemical Physics·Felix HummelAndreas Grüneis
May 22, 2017·The Journal of Chemical Physics·Dávid MesterMihály Kállay
Jul 2, 2018·The Journal of Chemical Physics·Achintya Kumar DuttaRóbert Izsák
Feb 24, 2017·The Journal of Chemical Physics·Achintya Kumar DuttaRóbert Izsák
Jun 10, 2017·The Journal of Chemical Physics·Achintya Kumar DuttaRóbert Izsák
Oct 30, 2020·Physical Chemistry Chemical Physics : PCCP·Dragan ConicJeremy N Harvey
Mar 30, 2021·Journal of Chemical Theory and Computation·Karl PierceEdward F Valeev
Dec 31, 2020·Journal of Chemical Theory and Computation·Madhubani MukherjeeAchintya Kumar Dutta
Dec 6, 2017·Journal of Chemical Theory and Computation·Achintya Kumar DuttaRóbert Izsák
Mar 13, 2019·Journal of Chemical Theory and Computation·Soumi HaldarAchintya Kumar Dutta
Apr 21, 2020·The Journal of Physical Chemistry. a·Soumi Haldar, Achintya Kumar Dutta
Nov 25, 2021·Journal of Chemical Theory and Computation·Santosh Ranga, Achintya Kumar Dutta

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