A rotationally invariant approach based on Gutzwiller wave function for correlated electron systems
Abstract
We introduce a rotationally invariant approach combined with the Gutzwiller conjugate gradient minimization method to study correlated electron systems. In the approach, the Gutzwiller projector is parametrized based on the number of electrons occupying the onsite orbitals instead of the onsite configurations. The approach efficiently groups the onsite orbitals according to their symmetry and greatly reduces the computational complexity, which yields a speedup of 20 ∼ 50 × in the minimal basis energy calculation of dimers. The computationally efficient approach promotes more accurate calculations beyond the minimal basis that is inapplicable in the original approach. A large-basis energy calculation of F2 demonstrates favorable agreements with standard quantum-chemical calculations Bytautas et al (2007 J. Chem. Phys. 127 164317)
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Oct 21, 2022
- Source ID
- 10.1088/1361-648x/ac9945
Entities
People
- Cai-Zhuang Wang
- Feng Zhang
- Han Zhang
- Kai-ming Ho
- Shunqing Wu
- Wen-cai Lu
- Yimei Fang
- Yong-Xin Yao
- Zhuo Ye
Organizations
- National Natural Science Foundation of China
- United States Department of Energy