Publication Date

2-29-2020

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Physics and Astronomy, Ames Laboratory

OSTI ID+

1603673

Report Number

IS-J 10173

DOI

10.1080/00268976.2020.1734243

Journal Title

Molecular Physics

Abstract

We recently proposed the Gutzwiller conjugate gradient minimisation (GCGM) method for efficient and accurate calculation of the ground state total energy of molecular and bulk systems. The GCGM method is developed 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. In this conference proceeding, we benchmark the GCGM method with the calculation of excited state potential energy curves of three diatomic molecules, namely H2, N2, and O2. Our calculations demonstrate the flexibility and reasonable accuracy of the method.

DOE Contract Number(s)

AC02-07CH11358

Language

en

Publisher

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

Available for download on Sunday, February 28, 2021

Included in

Physics Commons

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