Sum-rule corrections: A route to error cancellations in correlation matrix renormalisation theory

Liu, C.; Liu, J.; Yao, Y. X.; Wang, C. Z.; Ho, K. M.

doi:10.1080/00268976.2017.1278800

Title: Sum-rule corrections: A route to error cancellations in correlation matrix renormalisation theory

Journal Article · Mon Jan 16 00:00:00 EST 2017 · Molecular Physics

DOI:https://doi.org/10.1080/00268976.2017.1278800· OSTI ID:1357795

Liu, C. ^[1]; Liu, J. ^[1]; Yao, Y. X. ^[1]; Wang, C. Z. ^[1]; Ho, K. M. ^[1]

Ames Lab. and Iowa State Univ., Ames, IA (United States)

Here, we recently proposed the correlation matrix renormalisation (CMR) theory to efficiently and accurately calculate ground state total energy of molecular systems, based on the Gutzwiller variational wavefunction (GWF) to treat the electronic correlation effects. To help reduce numerical complications and better adapt the CMR to infinite lattice systems, we need to further refine the way to minimise the error originated from the approximations in the theory. This conference proceeding reports our recent progress on this key issue, namely, we obtained a simple analytical functional form for the one-electron renormalisation factors, and introduced a novel sum-rule correction for a more accurate description of the intersite electron correlations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1357795

Report Number(s):: IS-J-9317; TRN: US1702447

Journal Information:: Molecular Physics, Vol. 115, Issue 5; ISSN 0026-8976

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
correlation matrix renormalisation
sum rule
Gutzwiller approximation

Title: Sum-rule corrections: A route to error cancellations in correlation matrix renormalisation theory

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