Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 15, Issue 1, Pages 190-200Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b00887
Keywords
-
Funding
- National Nuclear Security Administration of the U.S. DOE [DE- AC52-06NA25396]
- Department of Energy Offices of Basic Energy Sciences [LANL2014E8AN]
- LANL LDRD/DR program
- T. Peery and the T Division Java group
- Exascale Computing Project, a collaborative effort of the U.S. Department of Energy Office of Science [17-SC-20-SC]
- National Nuclear Security Administration
Ask authors/readers for more resources
Recursive Fermi-operator expansion methods for the calculation of the idempotent density matrix are valid only at zero electronic temperature with integer occupation numbers. We show how such methods can be modified to include fractional occupation numbers of an approximate or pseudo Fermi-Dirac distribution and how the corresponding entropy term of the free energy is calculated. The proposed methodology is demonstrated and evaluated for different electronic structure methods, including density functional tight-binding theory, Kohn-Sham density functional theory using numerical orbitals, and quantum chemistry Hartree-Fock theory using Gaussian basis functions.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available