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A coefficient average approximation towards Gutzwiller wavefunction formalism.

Jun Liu1, Yongxin Yao, Cai-Zhuang Wang

  • 1Ames Laboratory, US DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA.

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Summary
This summary is machine-generated.

A new Gutzwiller approximation method improves calculations for correlated electron systems. This novel approach offers superior performance on finite systems and matches standard methods on infinite systems.

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Area of Science:

  • Condensed Matter Physics
  • Quantum Chemistry
  • Computational Physics

Background:

  • The Gutzwiller wavefunction is crucial for modeling electron correlation.
  • Evaluating expectation values in this formalism can be computationally intensive.

Purpose of the Study:

  • Introduce a new approximation to simplify Gutzwiller wavefunction calculations.
  • Improve the accuracy and efficiency of evaluating operators.

Main Methods:

  • Developed a novel averaging technique for Gutzwiller coefficients in Fock space.
  • Approximated the ratio of expectation values between Gutzwiller and non-interacting wavefunctions.
  • Tested the method on single-band systems, comparing it with the standard Gutzwiller approximation (GA).

Main Results:

  • The new approximation demonstrates superior performance compared to GA on finite systems.
  • On infinite systems, the new method asymptotically approaches the results of GA.
  • Analytical and numerical evidence supports the asymptotic behavior.

Conclusions:

  • The proposed approximation offers a promising alternative for Gutzwiller wavefunction calculations.
  • Potential for generalization to multiband systems and further improvements exists.