Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer

Journal of Chemical Theory and Computation
Fabian M FaulstichÖrs Legeza

Abstract

In this article, we investigate the numerical and theoretical aspects of the coupled-cluster method tailored by matrix-product states. We investigate formal properties of the used method, such as energy size consistency and the equivalence of linked and unlinked formulation. The existing mathematical analysis is here elaborated in a quantum chemical framework. In particular, we highlight the use of what we have defined as a complete active space-external space gap describing the basis splitting between the complete active space and the external part generalizing the concept of a HOMO-LUMO gap. Furthermore, the behavior of the energy error for an optimal basis splitting, i.e., an active space choice minimizing the density matrix renormalization group-tailored coupled-cluster singles doubles error, is discussed. We show numerical investigations on the robustness with respect to the bond dimensions of the single orbital entropy and the mutual information, which are quantities that are used to choose a complete active space. Moreover, the dependence of the ground-state energy error on the complete active space has been analyzed numerically in order to find an optimal split between the complete active space and external space by min...Continue Reading

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Citations

Jun 4, 2019·The Journal of Chemical Physics·Jan BrandejsÖrs Legeza
May 10, 2020·The Journal of Chemical Physics·Jan BrandejsJiří Pittner
Sep 1, 2019·The Journal of Chemical Physics·Andrej AntalíkJiří Pittner
Jul 28, 2020·Physical Chemistry Chemical Physics : PCCP·Andrej AntalíkLibor Veis
Jun 8, 2019·Journal of Computational Chemistry·Christopher J Stein, Markus Reiher
Dec 31, 2020·Journal of Computational Chemistry·Jiri BrabecLibor Veis
Nov 4, 2020·The Journal of Chemical Physics·Nick S BluntSandeep Sharma
Jan 1, 2021·The Journal of Chemical Physics·Maximilian MörchenMarkus Reiher
Mar 24, 2021·The Journal of Chemical Physics·Max RossmannekIvano Tavernelli
Dec 5, 2020·Journal of Chemical Theory and Computation·Gustavo J R AroeiraHenry F Schaefer
Sep 9, 2020·The Journal of Physical Chemistry. a·Jingxiang ZouWei-Hai Fang
Aug 14, 2020·Journal of Chemical Theory and Computation·Eugenio VitaleDaniel Kats
Sep 28, 2021·Journal of Chemical Theory and Computation·Pavlo GolubJiri Brabec
Dec 30, 2021·Journal of Chemical Theory and Computation·Aleksandra LeszczykKatharina Boguslawski

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Software Mentioned

TCCSD
DMRG
NWChem

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