First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation

Date
2019-05-08
Authors
Ye, Zhuo
Yao, Yong-Xin
Zhao, Xin
Wang, Cai-Zhuang
Ho, Kai-Ming
Journal Title
Journal ISSN
Volume Title
Publisher
Altmetrics
Authors
Research Projects
Organizational Units
Ames Laboratory
Organizational Unit
Physics and Astronomy
Organizational Unit
Journal Issue
Series
Abstract

We propose an approach that is under the framework of Gutzwiller wave function but goes beyond the commonly adopted Gutzwiller approximation to improve the accuracy and flexibility in treating the correlation effects. Detailed formalism is described for a dimer which is straightforwardly generalized later to more complicated periodic bulk systems. The accuracy of the approach is demonstrated by evaluating the potential energy curves of spin-singlet N2 dimer, spin-triplet O2 dimer, and 1D hydrogen chain. The computational workload of the approach can be easily handled by efficient parallel computing.

Description
Keywords
correlated electron systems, Gutzwiller wave function, potential energy curve
Citation
DOI
Collections