Literature DB >> 34433674

Advancing solid-state band gap predictions.

Gustavo E Scuseria1,2,3.   

Abstract

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Year:  2021        PMID： 34433674      PMCID： PMC8536325          DOI： 10.1073/pnas.2113648118

Source DB:  PubMed          Journal:  Proc Natl Acad Sci U S A        ISSN： 0027-8424            Impact factor:   11.205


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  12 in total

1.  Generalized Gradient Approximation Made Simple.

Authors: 
Journal:  Phys Rev Lett       Date:  1996-10-28       Impact factor: 9.161

2.  Efficient hybrid density functional calculations in solids: assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional.

Authors:  Jochen Heyd; Gustavo E Scuseria
Journal:  J Chem Phys       Date:  2004-07-15       Impact factor: 3.488

3.  Perspective on density functional theory.

Authors:  Kieron Burke
Journal:  J Chem Phys       Date:  2012-04-21       Impact factor: 3.488

4.  Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional.

Authors:  M J Lucero; T M Henderson; G E Scuseria
Journal:  J Phys Condens Matter       Date:  2012-03-15       Impact factor: 2.333

5.  Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals.

Authors:  Leeor Kronik; Tamar Stein; Sivan Refaely-Abramson; Roi Baer
Journal:  J Chem Theory Comput       Date:  2012-04-25       Impact factor: 6.006

6.  Assessment of a long-range corrected hybrid functional.

Authors:  Oleg A Vydrov; Gustavo E Scuseria
Journal:  J Chem Phys       Date:  2006-12-21       Impact factor: 3.488

7.  Hybrid functionals with local range separation.

Authors:  Aliaksandr V Krukau; Gustavo E Scuseria; John P Perdew; Andreas Savin
Journal:  J Chem Phys       Date:  2008-09-28       Impact factor: 3.488

8.  Accurate solid-state band gaps via screened hybrid electronic structure calculations.

Authors:  Edward N Brothers; Artur F Izmaylov; Jacques O Normand; Verónica Barone; Gustavo E Scuseria
Journal:  J Chem Phys       Date:  2008-07-07       Impact factor: 3.488

9.  Band gaps of crystalline solids from Wannier-localization-based optimal tuning of a screened range-separated hybrid functional.

Authors:  Dahvyd Wing; Guy Ohad; Jonah B Haber; Marina R Filip; Stephen E Gant; Jeffrey B Neaton; Leeor Kronik
Journal:  Proc Natl Acad Sci U S A       Date:  2021-08-24       Impact factor: 11.205

10.  Using Wannier functions to improve solid band gap predictions in density functional theory.

Authors:  Jie Ma; Lin-Wang Wang
Journal:  Sci Rep       Date:  2016-04-26       Impact factor: 4.379
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  1 in total

1.  Formula Graph Self-Attention Network for Representation-Domain Independent Materials Discovery.

Authors:  Achintha Ihalage; Yang Hao
Journal:  Adv Sci (Weinh)       Date:  2022-04-27       Impact factor: 17.521
  1 in total

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