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Filtering by: Keyword molecules Keyword DFT Publisher American Physical Society (APS)

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