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The Gutzwiller conjugate gradient minimization method for correlated electron systems.

Zhuo YeYimei FangHan ZhangFeng ZhangShunqing WuWen-Cai LuYong-Xin YaoCai-Zhuang WangKai-Ming Ho
Published in: Journal of physics. Condensed matter : an Institute of Physics journal (2022)
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.
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • density functional theory
  • electron transfer
  • case control