The LDA-1/2 Method Applied to Atoms and Molecules-Reference-Cited by-同舟云学术

The LDA-1/2 Method Applied to Atoms and Molecules

Published:2018-08-17 Issue:9 Volume:14 Page:4678-4686
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Rodrigues Pela Ronaldo¹²^ORCID,Gulans Andris²,Draxl Claudia²^ORCID

Affiliation:

1. Departamento de Física, Instituto Tecnológico de Aeronáutica (ITA), 12228-900 São José dos Campos/SP, Brazil

2. Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin and European Theoretical Spectroscopy Facility (ETSF), Zum Großen Windkanal 6, D-12489 Berlin, Germany

Funder

Deutsche Forschungsgemeinschaft

Humboldt-Universit?t zu Berlin

Alexander von Humboldt-Stiftung

Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00518

Reference38 articles.

1. Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials

2. Many-Body Approach to Electronic Excitations

3. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

4. Koopmans’ condition for density-functional theory

5. Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

Cited by 8 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Electronic and optical properties of core–shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ, HSE06, G₀W₀ and BSE methods;Physical Chemistry Chemical Physics;2024

2. DFT-1/2 and shell DFT-1/2 methods: electronic structure calculation for semiconductors at LDA complexity;Journal of Physics: Condensed Matter;2022-08-03

3. Band gap, effective masses, and energy level alignment of 2D and 3D halide perovskites and heterostructures using DFT-1/2;Physical Review Materials;2022-01-31

4. The GW Miracle in Many-Body Perturbation Theory for the Ionization Potential of Molecules;Frontiers in Chemistry;2021-12-21

5. Experimental and Theoretical Study of the Effect of Functionalized Pyrene Polymerization on Carbon Electrode Surfaces for Electrochemical Storage;Batteries & Supercaps;2021-03-15