Work

Pseudopotentials, an Overlooked Source and Remedy of DFT Errors

Year: 2025

Type: article

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.5c01373

Authors: Kuiyu Ye, Jiale Shen, Haitao Liu, Yuanchang Li, Shengbai Zhang

Institutions: Beijing Institute of Technology, Institute of Applied Physics and Computational Mathematics, Rensselaer Polytechnic Institute

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: closed

Funders: National Natural Science Foundation of China, Ministry of Science and Technology of the People's Republic of China

Awards: G1033439224, G2440124739

OpenAlex ID: W4416414686

FWCI: 1.111

Cites: 48

Cited by: 3

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