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Filtering by: Creator H. Kino

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
Automatic exhaustive calculations of large material space by Korringa-Kohn-Rostoker coherent potential approximation method — Applied to equiatomic quaternary high entropy alloys

Description/Abstract:

Automatic exhaustive exploration of a large material space by high-performance supercomput- ers is crucial for developing new functional...

Keyword:

AkaiKKR, Automatic exhaustive exploration, Curie temperature, law aquisition, magnetization, quaternary high entropy alloys, and residual resistivity

Resource Type:

Article

Author:

T. Fukushima, H. Akai, T. Chikyow, and H. Kino

Date Uploaded:

09/02/2023

Date Modified:

28/03/2024