2024-03-28T16:48:10Z
https://soar-ir.repo.nii.ac.jp/oai
oai:soar-ir.repo.nii.ac.jp:00011792
2022-12-14T04:12:32Z
1169:1170
Scheme for calculating the orbital-dependent exchange-correlation potential using the virial theorem: Application to atomic systems
Kodera, M
Higuchi, K
Narita, A
Higuchi, M
Copyright© 2008 The American Physical Society
We present a density-functional scheme for calculating the orbital-dependent exchange-correlation potential using the virial theorem as a sum rule. In order to check the validity of this scheme, atomic-structure calculations only with the exchange potential are performed. The accuracy of this scheme is shown to be comparable to that of the optimized effective potential (OEP) method, while the computational workload is extremely reduced compared to the OEP method.
Article
PHYSICAL REVIEW A. 78(1):012501 (2008)
AMER PHYSICAL SOC
2008-06
eng
journal article
VoR
http://hdl.handle.net/10091/16962
https://soar-ir.repo.nii.ac.jp/records/11792
https://doi.org/10.1103/PhysRevA.78.012501
10.1103/PhysRevA.78.012501
1050-2947
AA10764867
PHYSICAL REVIEW A
78
1
12501
https://soar-ir.repo.nii.ac.jp/record/11792/files/PhysRevA.78.012501.pdf
application/pdf
120.0 kB
2015-09-28