Publication Date
6-1-2020
Department
Ames Laboratory; Physics and Astronomy
Campus Units
Ames Laboratory, Physics and Astronomy
OSTI ID+
1645122
Report Number
IS-J 10279
DOI
10.1016/j.comptc.2020.112877
Journal Title
Computational and Theoretical Chemistry
Volume Number
1185
First Page
112877
Abstract
We present numerical results of ground-state energies of 9 molecules in the well-established G2 molecule set given by the Gutzwiller conjugate gradient minimization (GCGM) method. The method, beyond the commonly used Gutzwiller approximation, was recently developed based on Gutzwiller variational wave functions. We find that compared to benchmark data given by full configuration interaction, GCGM total energies are reasonably well reproduced with the minimum basis set. To include the dynamical correlation beyond the minimal basis calculations, we adopt the local density approximation for the dynamical correlation energy E-c. By comparing the results with benchmark data given by experiments and large-basis configuration interaction, the GCGM total energies with E-c are in general better reproduced, but discrepancies are still observed for some dimers.
DOE Contract Number(s)
AC02-07CH11358; 21773132
Language
en
Publisher
Iowa State University Digital Repository, Ames IA (United States)
