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Filtering by: Keyword first-principles calculation Keyword molecules Publisher American Physical Society (APS)

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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