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The Gutzwiller conjugate gradient minimization method for correlated electron systems

Journal

JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 34, Issue 24, Pages -

Publisher

IOP Publishing Ltd
DOI: 10.1088/1361-648X/ac5e03

Keywords

correlated electron systems; Gutzwiller wave function; potential energy curve; Hubbard model

Funding

  1. US Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Science and Engineering Division
  2. US DOE [DE-AC02-07CH11358]
  3. National Natural Science Foundation of China [21773132, 11874307, 12147138]
  4. Fundamental Research Funds for the Central Universities of China [20720210023]

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The article reviews recent work on the Gutzwiller conjugate gradient minimization method for correlated electron systems, outlining the formalism and discussing benchmark studies as well as efforts to reduce computational complexity further.
We review our recent work on the Gutzwiller conjugate gradient minimization method, an ab initio approach developed for correlated electron systems. The complete formalism has been outlined that allows for a systematic understanding of the method, followed by a discussion of benchmark studies of dimers, one- and two-dimensional single-band Hubbard models. In the end, we present some preliminary results of multi-band Hubbard models and large-basis calculations of F-2 to illustrate our efforts to further reduce the computational complexity.

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