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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