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

Ye Z, Yao Y, Zhao X, Wang CZ, Ho KM

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....

PMID: 31067512