Extended Koopmans’ theorem in the adiabatic connection formalism: Applied to doubly hybrid density functionals-Reference-Cited by-同舟云学术

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Extended Koopmans’ theorem in the adiabatic connection formalism: Applied to doubly hybrid density functionals

Published:2020-07-28 Issue:4 Volume:153 Page:044109
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Gu Yonghao¹,Xu Xin¹^ORCID

Affiliation:

1. Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Ministry of Education Key Laboratory of Computational Physical Sciences, Department of Chemistry, Fudan University, Shanghai 200433, China

Funder

National Key Research and Development Program of China

Science Challenge Project

National Natural Science Foundation of China

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/5.0010743

Reference115 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. Generalized Kohn-Sham schemes and the band-gap problem

4. Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

5. Degenerate Ground States and a Fractional Number of Electrons in Density and Reduced Density Matrix Functional Theory

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1. Vertical Ionization Potentials and Electron Affinities at the Double-Hybrid Density Functional Level;Journal of Chemical Theory and Computation;2023-06-16

2. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science;Physical Chemistry Chemical Physics;2022

3. Assessment of DFT methods for the prediction of detachment energies and electronic structures of complex and multiply charged anions;Computational and Theoretical Chemistry;2021-08

4. Perturbation theory made efficient and effective for predictions of ionization potential and electron affinity;The Journal of Chemical Physics;2021-05-07

5. Generalizing Double-Hybrid Density Functionals: Impact of Higher-Order Perturbation Terms;Journal of Chemical Theory and Computation;2020-11-18

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