Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials.

Li, Musen; Kobayashi, Rika; Amos, Roger D; Ford, Michael J; Reimers, Jeffrey R.

Afiliação

Li M; International Centre for Quantum and Molecular Structures and Department of Physics, Shanghai University Shanghai 200444 China Jeffrey.Reimers@uts.edu.au.
Kobayashi R; ANU Supercomputer Facility Leonard Huxley Bldg. 56, Mills Rd Canberra ACT 2601 Australia.
Amos RD; ANU Supercomputer Facility Leonard Huxley Bldg. 56, Mills Rd Canberra ACT 2601 Australia.
Ford MJ; University of Technology Sydney, School of Mathematical and Physical Sciences Ultimo New South Wales 2007 Australia Mike.Ford@uts.edu.au.
Reimers JR; International Centre for Quantum and Molecular Structures and Department of Physics, Shanghai University Shanghai 200444 China Jeffrey.Reimers@uts.edu.au.

Chem Sci ; 13(5): 1492-1503, 2022 Feb 02.

Article em En | MEDLINE | ID: mdl-35222934

Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: Chem Sci Ano de publicação: 2022 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: Chem Sci Ano de publicação: 2022 Tipo de documento: Article