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Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments

Zhang, Min‐Ye and Cui, Zhi‐Hao and Wang, Yue‐Chao and Jiang, Hong (2020) Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments. Wiley Interdisciplinary Reviews: Computational Molecular Science, 10 (6). Art. No. e1476. ISSN 1759-0876. https://resolver.caltech.edu/CaltechAUTHORS:20200421-080205471

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Abstract

Approximate density‐functional theory (DFT) has become the major workhorse of modern computational chemistry and materials science, but the most widely used DFT approaches, local‐density approximation (LDA) and generalized gradient approximation (GGA), suffer from some fundamental deficiencies, including, in particular, the band gap problem. As a relatively cheap way to overcome the difficulty confronted by LDA/GGA, hybrid functional methods have attracted tremendous interest, first in molecular quantum chemistry, and more recently also in computational materials science. While early hybrid functionals use fixed parameters that are determined either by fitting some standard experimental database or based on theoretical arguments, recent studies have clearly indicated that the hybridization parameters carry on the physical significance and therefore should be system‐dependent. Developing theoretical methods to evaluate those parameters in a first‐principles manner has become one of the most active frontiers in theoretical chemistry community, and various schemes have been proposed. In this article, we aim at giving a systematic overview on the main theoretical concepts underlying various strategies and review major methodological developments in the recent years.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1002/wcms.1476DOIArticle
ORCID:
AuthorORCID
Zhang, Min‐Ye0000-0002-7877-1994
Cui, Zhi‐Hao0000-0002-7389-4063
Wang, Yue‐Chao0000-0002-4062-6898
Jiang, Hong0000-0003-3187-2023
Additional Information:© 2020 Wiley Periodicals LLC. Version of Record online: 16 April 2020; Manuscript accepted: 16 March 2020; Manuscript revised: 13 March 2020; Manuscript received: 15 January 2020. Funding information: National Key Research and Development Program of China, Grant/Award Number: 2016YFB0701100; National Natural Science Foundation of China, Grant/Award Numbers: 21673005, 21621061.
Funders:
Funding AgencyGrant Number
National Key Research and Development Program of China2016YFB0701100
National Natural Science Foundation of China21673005
National Natural Science Foundation of China21621061
Subject Keywords:Density‐functional theory; Hybrid functionals; Band gap problem; Dielectric dependent hybrid functionals; Screened exchange; Piece‐wise linearity condition; Range separated hybrid functional
Issue or Number:6
Record Number:CaltechAUTHORS:20200421-080205471
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20200421-080205471
Official Citation:Zhang, M‐Y, Cui, Z‐H, Wang, Y‐C, Jiang, H. Hybrid functionals with system‐dependent parameters: Conceptual foundations and methodological developments. WIREs Comput Mol Sci. 2020; 10:e1476. https://doi.org/10.1002/wcms.1476
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:102682
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:21 Apr 2020 16:30
Last Modified:05 Nov 2020 21:14

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