FIRST-PRINCIPLES CALCULATION OF CORRELATED ELECTRON MATERIALS BASED ON GUTZWILLER WAVE FUNCTION BEYOND GUTZWILLER APPROXIMATION
Zhuo Ye(a), Xin Zhao(a), Yong-Xin Yao(a), Cai-Zhuang Wang(a), Kai-Ming Ho(a)
(a) Ames Laboratory of U.S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA
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. The accuracy of the approach is demonstrated by evaluating the potential energy curves of a selection of diatomic systems with both ground and excited states. The method is generalized to bulk materials and is benchmarked with 1-dimensional hydrogen chain and 3-dimensional hydrogen lattices. The computational workload of the approach can be easily handled by efficient parallel computing.