Selected coupled-cluster for strong electron correlation

Seiichiro L. Ten-no
Graduate School of Science, Technology, and Innovation, Kobe University, Kobe, Japon
Mercredi 13 Mars 2019, 15h45
bibliothèque LCT, tour 12 - 13, 4^ème étage

We propose a deterministic full coupled-cluster reduction (FCCR) [1] that is capable of providing very accurate solutions of the many-body Schrödinger equation exploiting the sparsity of the exponential ansatz of FCC. We introduce two screening schemes to the projection manifold and commutator operations. Numerical results will be presented for systems including polyacenes and the chromium dimer. We shall also discuss solvers for strong electron correlation involving projected Hartree-Fock and QMC in configuration space.
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Reference:
[1] E. Xu, M. Uejima, and S. L. Ten-no Phys. Rev. Lett. 2018, 121, 113001.