A rotationally invariant approach based on Gutzwiller wave function for correlated electron systems. (7th December 2022)

• Record Type: Journal Article
• Authors: Ye, Zhuo; Zhang, Feng; Fang, Yimei; Zhang, Han; Wu, Shunqing; Lu, Wen-Cai; Yao, Yong-Xin; Wang, Cai-Zhuang; Ho, Kai-Ming
• Is Part Of: Journal of physics. Volume 34:Number 49(2022)
• Publication Date: 2022-12-07
• Subjects: Gutzwiller wave function -- potential energy curve -- correlated electron systems; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ac9945
• Languages: English
• ISSNs: 0953-8984

Abstract

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)