메뉴 건너뛰기




Volumn 7, Issue 20, 2016, Pages 4165-4170

Predicting Band Gaps with Hybrid Density Functionals

Author keywords

[No Author keywords available]

Indexed keywords

FORECASTING;

EID: 84992176617     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.6b01807     Document Type: Article
Times cited : (417)

References (24)
  • 1
    • 3343011193 scopus 로고
    • Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
    • Perdew, J. P.; Levy, M. Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities Phys. Rev. Lett. 1983, 51, 1884-1887 10.1103/PhysRevLett.51.1884
    • (1983) Phys. Rev. Lett. , vol.51 , pp. 1884-1887
    • Perdew, J.P.1    Levy, M.2
  • 2
    • 41949121296 scopus 로고    scopus 로고
    • Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
    • Mori-Sánchez, P.; Cohen, A. J.; Yang, W. Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction Phys. Rev. Lett. 2008, 100, 146401 10.1103/PhysRevLett.100.146401
    • (2008) Phys. Rev. Lett. , vol.100 , pp. 146401
    • Mori-Sánchez, P.1    Cohen, A.J.2    Yang, W.3
  • 3
    • 0037799714 scopus 로고    scopus 로고
    • Hybrid Functionals Based on a Screened Coulomb Potential
    • Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207-8215 10.1063/1.1564060
    • (2003) J. Chem. Phys. , vol.118 , pp. 8207-8215
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 4
    • 34547139312 scopus 로고    scopus 로고
    • Erratum: "hybrid functionals based on a screened Coulomb potential
    • Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Erratum: "Hybrid functionals based on a screened Coulomb potential J. Chem. Phys. 2006, 124, 219906 10.1063/1.2204597
    • (2006) J. Chem. Phys. , vol.124 , pp. 219906
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 5
    • 37149001842 scopus 로고    scopus 로고
    • The Importance of Middle-Range Hartree-Fock-type Exchange for Hybrid Density Functionals
    • Henderson, T. M.; Izmaylov, A. F.; Scuseria, G. E.; Savin, A. The Importance of Middle-Range Hartree-Fock-type Exchange for Hybrid Density Functionals J. Chem. Phys. 2007, 127, 221103 10.1063/1.2822021
    • (2007) J. Chem. Phys. , vol.127 , pp. 221103
    • Henderson, T.M.1    Izmaylov, A.F.2    Scuseria, G.E.3    Savin, A.4
  • 6
    • 84862538703 scopus 로고    scopus 로고
    • Analysis of the Heyd-Scuseria-Ernzerhof Density Functional Parameter Space
    • Moussa, J. E.; Schultz, P. A.; Chelikowsky, J. R. Analysis of the Heyd-Scuseria-Ernzerhof Density Functional Parameter Space J. Chem. Phys. 2012, 136, 204117 10.1063/1.4722993
    • (2012) J. Chem. Phys. , vol.136 , pp. 204117
    • Moussa, J.E.1    Schultz, P.A.2    Chelikowsky, J.R.3
  • 7
    • 84858649339 scopus 로고    scopus 로고
    • Improved Semiconductor Lattice Parameters and Band Gaps from a Middle-Range Screened Hybrid Exchange functional
    • Lucero, M. J.; Henderson, T. M.; Scuseria, G. E. Improved Semiconductor Lattice Parameters and Band Gaps from a Middle-Range Screened Hybrid Exchange functional J. Phys.: Condens. Matter 2012, 24, 145504 10.1088/0953-8984/24/14/145504
    • (2012) J. Phys.: Condens. Matter , vol.24 , pp. 145504
    • Lucero, M.J.1    Henderson, T.M.2    Scuseria, G.E.3
  • 8
    • 78651297325 scopus 로고    scopus 로고
    • Accurate treatment of solids with the HSE Screened Hybrid
    • Henderson, T. M.; Paier, J.; Scuseria, G. E. Accurate treatment of solids with the HSE Screened Hybrid Phys. Status Solidi B 2011, 248, 767-774 10.1002/pssb.201046303
    • (2011) Phys. Status Solidi B , vol.248 , pp. 767-774
    • Henderson, T.M.1    Paier, J.2    Scuseria, G.E.3
  • 9
    • 84964370831 scopus 로고    scopus 로고
    • Resolution of the Band Gap Prediction Problem for Materials Design
    • Crowley, J. M.; Tahir-Kheli, J.; Goddard, W. A., III Resolution of the Band Gap Prediction Problem for Materials Design J. Phys. Chem. Lett. 2016, 7, 1198-1203 10.1021/acs.jpclett.5b02870
    • (2016) J. Phys. Chem. Lett. , vol.7 , pp. 1198-1203
    • Crowley, J.M.1    Tahir-Kheli, J.2    Goddard, W.A.3
  • 10
    • 84872146656 scopus 로고    scopus 로고
    • On Choosing the Best Density Functional Approximation
    • Civalleri, B.; Presti, D.; Dovesi, R.; Savin, A. On Choosing the Best Density Functional Approximation Chem. Modell. 2012, 9, 168-185 10.1039/9781849734790-00168
    • (2012) Chem. Modell. , vol.9 , pp. 168-185
    • Civalleri, B.1    Presti, D.2    Dovesi, R.3    Savin, A.4
  • 11
    • 84930632122 scopus 로고    scopus 로고
    • Judging Density-Functional Approximations: Some Pitfalls of Statistics
    • Savin, A.; Johnson, E. Judging Density-Functional Approximations: Some Pitfalls of Statistics Top. Curr. Chem. 2014, 365, 81-96 10.1007/128-2014-600
    • (2014) Top. Curr. Chem. , vol.365 , pp. 81-96
    • Savin, A.1    Johnson, E.2
  • 14
    • 84987081448 scopus 로고
    • Convergence properties of Hartree-Fock SCF Molecular Calculations
    • Natiello, M. A.; Scuseria, G. E. Convergence properties of Hartree-Fock SCF Molecular Calculations Int. J. Quantum Chem. 1984, 26, 1039 10.1002/qua.560260608
    • (1984) Int. J. Quantum Chem. , vol.26 , pp. 1039
    • Natiello, M.A.1    Scuseria, G.E.2
  • 15
    • 84974846281 scopus 로고    scopus 로고
    • Nonempirical Range-Separated Hybrid Functionals for Solids and Molecules
    • Skone, J. H.; Govoni, M.; Galli, G. Nonempirical Range-Separated Hybrid Functionals for Solids and Molecules Phys. Rev. B 2016, 93, 235106 10.1103/PhysRevB.93.235106
    • (2016) Phys. Rev. B , vol.93 , pp. 235106
    • Skone, J.H.1    Govoni, M.2    Galli, G.3
  • 17
    • 84900477658 scopus 로고    scopus 로고
    • Self-Consistent Hybrid Functional for Condensed Systems
    • Skone, J. H.; Govoni, M.; Galli, G. Self-Consistent Hybrid Functional for Condensed Systems Phys. Rev. B 2014, 89, 195112 10.1103/PhysRevB.89.195112
    • (2014) Phys. Rev. B , vol.89 , pp. 195112
    • Skone, J.H.1    Govoni, M.2    Galli, G.3
  • 18
    • 84918834053 scopus 로고    scopus 로고
    • Can Short- and Middle-Range Hybrids Describe the Hyperpolarizabilities of Long-Range Charge-Transfer Compounds?
    • Garza, A. J.; Wazzan, N. A.; Asiri, A. M.; Scuseria, G. E. Can Short- and Middle-Range Hybrids Describe the Hyperpolarizabilities of Long-Range Charge-Transfer Compounds? J. Phys. Chem. A 2014, 118, 11787-11796 10.1021/jp510062b
    • (2014) J. Phys. Chem. A , vol.118 , pp. 11787-11796
    • Garza, A.J.1    Wazzan, N.A.2    Asiri, A.M.3    Scuseria, G.E.4
  • 19
    • 68249106742 scopus 로고    scopus 로고
    • Can Short-Range Hybrids Describe Long-Range-Dependent Properties?
    • Henderson, T. M.; Izmaylov, A. F.; Scalmani, G.; Scuseria, G. E. Can Short-Range Hybrids Describe Long-Range-Dependent Properties? J. Chem. Phys. 2009, 131, 044108 10.1063/1.3185673
    • (2009) J. Chem. Phys. , vol.131 , pp. 044108
    • Henderson, T.M.1    Izmaylov, A.F.2    Scalmani, G.3    Scuseria, G.E.4
  • 20
    • 34547187613 scopus 로고    scopus 로고
    • Why Does the B3LYP Hybrid Functional Fail for Metals?
    • Paier, J.; Marsman, M.; Kresse, G. Why Does the B3LYP Hybrid Functional Fail for Metals? J. Chem. Phys. 2007, 127, 024103 10.1063/1.2747249
    • (2007) J. Chem. Phys. , vol.127 , pp. 024103
    • Paier, J.1    Marsman, M.2    Kresse, G.3
  • 21
    • 84876381145 scopus 로고    scopus 로고
    • Accurate Screened Exchange Band Structures for the Transition Metal Monoxides MnO, FeO, CoO and NiO
    • Gillen, R.; Robertson, J. Accurate Screened Exchange Band Structures for the Transition Metal Monoxides MnO, FeO, CoO and NiO J. Phys.: Condens. Matter 2013, 25, 165502 10.1088/0953-8984/25/16/165502
    • (2013) J. Phys.: Condens. Matter , vol.25 , pp. 165502
    • Gillen, R.1    Robertson, J.2
  • 23
    • 84879718894 scopus 로고    scopus 로고
    • Quasiparticle GW Calculations for Solids, Molecules, and Two-Dimensional Materials
    • Hüser, F.; Olsen, T.; Thygesen, K. S. Quasiparticle GW Calculations for Solids, Molecules, and Two-Dimensional Materials Phys. Rev. B 2013, 87, 235132 10.1103/PhysRevB.87.235132
    • (2013) Phys. Rev. B , vol.87 , pp. 235132
    • Hüser, F.1    Olsen, T.2    Thygesen, K.S.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.