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Updated: Sep 30, 2025
12:11
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
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The Gutzwiller conjugate gradient minimization method for correlated electron systems.
Zhuo Ye1, Yimei Fang2, Han Zhang3
1Ames Laboratory-US DOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, United States of America.
Summary
This study details the Gutzwiller conjugate gradient minimization method for correlated electron systems. It presents benchmark results and explores reducing computational complexity in Hubbard models and F2 calculations.
Area of Science:
- Computational physics
- Quantum chemistry
- Condensed matter theory
Background:
- Correlated electron systems present significant computational challenges.
- Accurate theoretical methods are crucial for understanding material properties.
Purpose of the Study:
- To review the Gutzwiller conjugate gradient minimization method.
- To demonstrate its application and explore computational efficiency improvements.
Main Methods:
- Ab initio Gutzwiller conjugate gradient minimization.
- Systematic formalism development.
- Benchmark studies on Hubbard models (dimers, 1D, 2D).
Main Results:
- Demonstrated systematic understanding and application of the method.
- Presented benchmark results for single-band Hubbard models.
- Showcased preliminary results for multi-band models and F2 calculations.
Conclusions:
- The Gutzwiller method provides a robust approach for correlated electron systems.
- Ongoing efforts focus on reducing computational complexity for larger systems.
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