Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond-Reference-Cited by-同舟云学术

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Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond

Published:2018-07-20 Issue:1 Volume:9 Page:
ISSN:1759-0876
Container-title:WIREs Computational Molecular Science
language:en
Short-container-title:WIREs Comput Mol Sci

Author:

Maier Toni M.¹²^ORCID,Arbuznikov Alexei V.¹^ORCID,Kaupp Martin¹^ORCID

Affiliation:

1. Institut für Chemie Theoretische Chemie/Quantenchemie Technische Universität Berlin Berlin Germany

2. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering Waseda University Tokyo Japan

Funder

Deutsche Forschungsgemeinschaft

Publisher

Wiley

Subject

Materials Chemistry,Computational Mathematics,Physical and Theoretical Chemistry,Computer Science Applications,Biochemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1378

Reference193 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. Perspective: Fifty years of density-functional theory in chemical physics

3. Challenges for Density Functional Theory

4. Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

5. Molecular Electronic-Structure Theory

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1. Exchange–correlation potential built on the derivative discontinuity of electron density;The Journal of Chemical Physics;2024-08-22

2. Chemically Accurate Singlet–Triplet Gaps of Arylcarbenes from Local Hybrid Density Functionals;The Journal of Physical Chemistry A;2024-07-16

3. BSE@GW Prediction of Charge Transfer Exciton in Molecular Complexes: Assessment of Self-Energy and Exchange-Correlation Dependence;The Journal of Physical Chemistry A;2024-07-16

4. Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy Density;Accounts of Chemical Research;2024-06-21

5. Predicting fundamental gaps accurately from density functional theory with non-empirical local range separation;The Journal of Chemical Physics;2024-05-08

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