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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
Liquid electrolyte informatics using an exhaustive search with linear regression

Description/Abstract:

Exploring new liquid electrolyte materials is a fundamental target for developing new high-performance lithium-ion batteries. In contrast...

Keyword:

Gaussian09, Li-ion battery, materials informatics, molecules, organic solvents, and quantum chemistry calculations

Material/Specimen:

organic solvents

Resource Type:

Dataset

Data origin:

simulations

Author:

SODEYAMA, Keitaro, IGARASHI, Yasuhiko, NAKAYAMA, Tomofumi, TATEYAMA, Yoshitaka, and OKADA, Masato

Journal:

Physical Chemistry Chemical Physics

Date Uploaded:

09/09/2020

Date Modified:

30/06/2021