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first-principles calculation
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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
First-principles calculations of optical constants
Description/Abstract:
The energy loss function (ELF) describes the interaction between electrons and matter in solids. It is essential for understanding quanti...
Keyword:
compound semiconductor
,
energy loss function
,
first-principles calculation
, and
optical constant
Resource Type:
Dataset
Data origin:
simulations
Author:
SHINOTSUKA, Hiroshi
,
YOSHIKAWA, Hideki
, and
TANUMA, Shigeo
Journal:
e-Journal of Surface Science and Nanotechnology
Date Uploaded:
18/01/2021
Date Modified:
07/07/2021
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Keyword
first-principles calculation
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2
DFT
1
LCAO
1
OpenMX
1
benchmark
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Language
English
1
Publisher
American Physical Society (APS)
1
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Article
1
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1
Visibility
open
2
Rights Statement Sim
Creative Commons BY Attribution 4.0 International
1
In Copyright
1
Computational methods
density functional theory or electronic structure
1
Data origin
simulations
1
Properties addressed
electrical -- dielectric constant and spectra
1
optical
1
Date created
2021
1
Author
H. Kino
1
SHINOTSUKA, Hiroshi
1
T. Ozaki
1
TANUMA, Shigeo
1
YOSHIKAWA, Hideki
1
Journal
e-Journal of Surface Science and Nanotechnology
1