DOI: 10.1002/pssb.201046303. Accurate treatment of solids with the HSE screened hybrid

Accurate treatment of solids with the HSE screened hybrid

10.1002/pssb.201046303

Crossref journal-article

Wiley

physica status solidi (b) (311)

Abstract

AbstractDensity functional theory (DFT) is the most widely used technique in the realm of first‐principles electronic structure methods. Principally, this is because DFT in the Kohn–Sham (KS) formalism offers the appealing combination of relatively high accuracy and relatively low computational cost. Despite their great successes, traditional semilocal functionals fail to describe some important problems in solid state physics and materials science, the most conspicuous example being the notorious band gap problem. More sophisticated functionals providing greater accuracy without sacrificing computational efficiency are therefore needed. The Heyd–Scuseria–Ernzerhof (HSE) screened hybrid density functional [J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003); J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004)] successfully addresses some of the chief problems which plague semilocal functionals by including only the important parts of exact nonlocal Hartree–Fock‐type exchange. This work discusses some of the concepts underlying HSE and provides illustrative examples highlighting the successes of HSE in numerous solid state applications.

Bibliography

Henderson, T. M., Paier, J., & Scuseria, G. E. (2010). Accurate treatment of solids with the HSE screened hybrid. Physica Status Solidi (b), 248(4), 767â774. Portico.

Authors 3

Thomas M. Henderson (first)
Joachim Paier (additional)
Gustavo E. Scuseria (additional)

References 89 Referenced 296

10.1063/1.2387954
10.1063/1.2403848
10.1103/PhysRevLett.100.146401
10.1103/PhysRevB.20.1504
{'key': 'e_1_2_8_5_2', 'volume-title': 'Density Functional Theory of Atoms and Molecules', 'author': 'Parr R. G.', 'year': '1989'} / Density Functional Theory of Atoms and Molecules by Parr R. G. (1989)
{'key': 'e_1_2_8_6_2', 'volume-title': 'Density Functional Theory', 'author': 'Dreizler R. M.', 'year': '1995'} / Density Functional Theory by Dreizler R. M. (1995)
10.1016/B978-044451719-7/50067-6
10.1103/PhysRev.90.317
10.1103/PhysRevA.14.36
10.1063/1.2194546
10.1063/1.1398093
10.1103/PhysRevA.64.042506
10.1063/1.1463444
10.1063/1.2345650
10.1063/1.2768351
10.1103/PhysRevA.80.052510
10.1103/PhysRevLett.77.3865
10.1103/PhysRevB.33.8800
10.1103/PhysRevB.54.16533
10.1103/PhysRevLett.91.146401
10.1103/PhysRevLett.100.136406
10.1103/PhysRevLett.103.026403
10.1103/PhysRevB.77.115123
10.1063/1.464304
10.1063/1.464913
10.1021/j100096a001
10.1063/1.472933
10.1063/1.478401
10.1063/1.478522
10.1103/PhysRevB.53.3764
10.1063/1.1564060
10.1063/1.1668634
10.1063/1.1760074
10.1063/1.2204597
10.1063/1.3185673
10.1002/qua.560560417
10.1016/S0009-2614(97)00758-6
10.1016/S1380-7323(96)80091-4
10.1039/B812838C
10.1080/00018737800101384
10.1063/1.2186996
10.1103/PhysRevB.18.7165
10.1103/PhysRevLett.51.1884
10.1103/PhysRevLett.51.1888
10.1007/BFb0016643
10.1142/9789812830586_0005 / Recent Advances in Density Functional Methods, Part I by Casida M. E. (1995)
10.1063/1.480443
10.1103/RevModPhys.74.601
10.1088/0034-4885/70/3/R02
10.1063/1.2953701
10.1063/1.2955460
10.1103/PhysRevB.78.121201
10.1103/PhysRevB.76.195440
10.1063/1.2187006
10.1103/PhysRevB.49.8024
10.1103/PhysRev.139.A796
10.1088/0953-8984/11/42/201
10.1103/PhysRevB.41.7868
10.1063/1.2085170
10.1103/PhysRevB.74.121102
10.1103/PhysRevB.74.195110
10.1103/PhysRevB.76.033101
10.1063/1.2206184
10.1103/PhysRevB.75.045121
10.1103/PhysRevLett.102.026101
10.1021/nl0509733
10.1021/nl0506352
10.1063/1.2150213
10.1021/jp0603839
10.1021/jp709931r
10.1103/PhysRevB.73.045432
10.1021/nl0617033
10.1103/PhysRevLett.98.206805 / Phys. Rev. Lett. by Hand M. Y. (2007)
10.1016/j.physe.2007.06.020
10.1103/PhysRevB.79.115126
10.1063/1.3074499
10.1103/PhysRevLett.103.096405
10.1063/1.2822021
10.1021/ct800149y
10.1063/1.477479
10.1063/1.1528936
10.1063/1.2784406
10.1063/1.2429058
10.1016/j.cplett.2007.04.020
10.1063/1.2795700
10.1063/1.2831556
10.1063/1.3247288
10.1063/1.2978377
10.1002/qua.22049

Dates

Type	When
Created	14 years, 10 months ago (Oct. 20, 2010, 8:37 a.m.)
Deposited	1 year, 10 months ago (Oct. 8, 2023, 4:31 a.m.)
Indexed	2 weeks, 1 day ago (Aug. 6, 2025, 8:11 a.m.)
Issued	14 years, 10 months ago (Oct. 20, 2010)
Published	14 years, 10 months ago (Oct. 20, 2010)
Published Online	14 years, 10 months ago (Oct. 20, 2010)
Published Print	14 years, 4 months ago (April 1, 2011)

Funders 0

None

BibTeX

@article{Henderson_2010, title={Accurate treatment of solids with the HSE screened hybrid}, volume={248}, ISSN={1521-3951}, url={http://dx.doi.org/10.1002/pssb.201046303}, DOI={10.1002/pssb.201046303}, number={4}, journal={physica status solidi (b)}, publisher={Wiley}, author={Henderson, Thomas M. and Paier, Joachim and Scuseria, Gustavo E.}, year={2010}, month=oct, pages={767–774} }

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