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Numerical atomic basis orbitals from H to Kr
Description/Abstract:
We present a systematic study for numerical atomic basis orbitals ranging from H to Kr, which could be used in large scale O(N) electroni...
Keyword:
DFT
,
LCAO
,
OpenMX
,
benchmark
,
bulks
,
first-principles calculation
,
molecules
, and
numerical atomic basis
Resource Type:
Article
Author:
T. Ozaki
and
H. Kino
Date Uploaded:
28/04/2023
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