Publication Date

5-8-2019

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Ames Laboratory, Physics and Astronomy

OSTI ID+

1514875

Report Number

IS-J 9939

DOI

10.1088/1361-648X/ab2032

Journal Title

Journal of Physics: Condensed Matter

Volume Number

31

First Page

335601

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.

DOE Contract Number(s)

AC02-07CH11358

Language

en

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Friday, May 08, 2020

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