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High-Throughput Computational Screening of Two-Dimensional Semiconductors
Description/Abstract:
By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have sc...
Keyword:
2D Materials
and
DFT
Resource Type:
Article
Author:
Vei Wang
,
Gang Tang
,
Ya-Chao Liu
,
Ren-Tao Wang
,
Hiroshi Mizuseki
,
Yoshiyuki Kawazoe
,
Jun Nara
, and
Wen Tong Geng
Journal:
Journal of Physical Chemistry Letters
Date Uploaded:
25/12/2023
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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