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Volumn 12, Issue 8, 2016, Pages 3523-3544

Implementation and Validation of Fully Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals, and Solids

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EID: 84981554846     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/acs.jctc.6b00114     Document Type: Article
Times cited : (257)

References (158)
  • 1
    • 10644250257 scopus 로고
    • Inhomogeneous Electron Gas
    • Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas Phys. Rev. 1964, 136, B864-B871 10.1103/PhysRev.136.B864
    • (1964) Phys. Rev. , vol.136 , pp. B864-B871
    • Hohenberg, P.1    Kohn, W.2
  • 2
    • 0042113153 scopus 로고
    • Self-Consistent Equations Including Exchange and Correlation Effects
    • Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects Phys. Rev. 1965, 140, A1133-A1138 10.1103/PhysRev.140.A1133
    • (1965) Phys. Rev. , vol.140 , pp. A1133-A1138
    • Kohn, W.1    Sham, L.J.2
  • 4
    • 0036057017 scopus 로고    scopus 로고
    • Electronic excitations: Density-functional versus many-body Green's-function approaches
    • Onida, G.; Reining, L.; Rubio, A. Electronic excitations: density-functional versus many-body Green's-function approaches Rev. Mod. Phys. 2002, 74, 601-659 10.1103/RevModPhys.74.601
    • (2002) Rev. Mod. Phys. , vol.74 , pp. 601-659
    • Onida, G.1    Reining, L.2    Rubio, A.3
  • 5
    • 38049123534 scopus 로고    scopus 로고
    • Orbital-dependent density functionals: Theory and applications
    • Kümmel, S.; Kronik, L. Orbital-dependent density functionals: Theory and applications Rev. Mod. Phys. 2008, 80, 3-60 10.1103/RevModPhys.80.3
    • (2008) Rev. Mod. Phys. , vol.80 , pp. 3-60
    • Kümmel, S.1    Kronik, L.2
  • 8
    • 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: Condens. Matter Mater. Phys. 2016, 93, 235106 10.1103/PhysRevB.93.235106
    • (2016) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.93 , pp. 235106
    • Skone, J.H.1    Govoni, M.2    Galli, G.3
  • 10
    • 78349239882 scopus 로고    scopus 로고
    • Colloquium: Topological insulators
    • Hasan, M. Z.; Kane, C. L. Colloquium: Topological insulators Rev. Mod. Phys. 2010, 82, 3045-3067 10.1103/RevModPhys.82.3045
    • (2010) Rev. Mod. Phys. , vol.82 , pp. 3045-3067
    • Hasan, M.Z.1    Kane, C.L.2
  • 11
    • 36149016819 scopus 로고
    • New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
    • Hedin, L. New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Phys. Rev. 1965, 139, A796-A823 10.1103/PhysRev.139.A796
    • (1965) Phys. Rev. , vol.139 , pp. A796-A823
    • Hedin, L.1
  • 12
    • 25544479230 scopus 로고
    • Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
    • Hybertsen, M. S.; Louie, S. G. Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 34, 5390-5413 10.1103/PhysRevB.34.5390
    • (1986) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.34 , pp. 5390-5413
    • Hybertsen, M.S.1    Louie, S.G.2
  • 14
    • 84931287893 scopus 로고    scopus 로고
    • Large Scale GW Calculations
    • Govoni, M.; Galli, G. Large Scale GW Calculations J. Chem. Theory Comput. 2015, 11, 2680-2696 10.1021/ct500958p
    • (2015) J. Chem. Theory Comput. , vol.11 , pp. 2680-2696
    • Govoni, M.1    Galli, G.2
  • 15
    • 84981486747 scopus 로고    scopus 로고
    • WEST. (accessed Jan. 26)
    • WEST. http://www.west-code.org/ (accessed Jan. 26, 2016).
    • (2016)
  • 16
    • 0009500590 scopus 로고
    • Metal-insulator transition in Kohn-Sham theory and quasiparticle theory
    • Godby, R. W.; Needs, R. J. Metal-insulator transition in Kohn-Sham theory and quasiparticle theory Phys. Rev. Lett. 1989, 62, 1169-1172 10.1103/PhysRevLett.62.1169
    • (1989) Phys. Rev. Lett. , vol.62 , pp. 1169-1172
    • Godby, R.W.1    Needs, R.J.2
  • 17
    • 0001597302 scopus 로고
    • Generalized plasmon-pole model and plasmon band structures of crystals
    • Engel, G. E.; Farid, B. Generalized plasmon-pole model and plasmon band structures of crystals Phys. Rev. B: Condens. Matter Mater. Phys. 1993, 47, 15931-15934 10.1103/PhysRevB.47.15931
    • (1993) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.47 , pp. 15931-15934
    • Engel, G.E.1    Farid, B.2
  • 18
    • 0000334782 scopus 로고    scopus 로고
    • Elimination of unoccupied-state summations in ab initio self-energy calculations for large supercells
    • Reining, L.; Onida, G.; Godby, R. W. Elimination of unoccupied-state summations in ab initio self-energy calculations for large supercells Phys. Rev. B: Condens. Matter Mater. Phys. 1997, 56, R4301-R4304 10.1103/PhysRevB.56.R4301
    • (1997) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.56 , pp. R4301-R4304
    • Reining, L.1    Onida, G.2    Godby, R.W.3
  • 23
    • 0038547748 scopus 로고    scopus 로고
    • Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH
    • Lebègue, S.; Arnaud, B.; Alouani, M.; Bloechl, P. E. Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH Phys. Rev. B: Condens. Matter Mater. Phys. 2003, 67, 155208 10.1103/PhysRevB.67.155208
    • (2003) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.67 , pp. 155208
    • Lebègue, S.1    Arnaud, B.2    Alouani, M.3    Bloechl, P.E.4
  • 25
    • 0001484753 scopus 로고
    • Spin-orbit splitting in semiconductors and insulators from the ab initio pseudopotential
    • Hybertsen, M. S.; Louie, S. G. Spin-orbit splitting in semiconductors and insulators from the ab initio pseudopotential Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 34, 2920-2922 10.1103/PhysRevB.34.2920
    • (1986) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.34 , pp. 2920-2922
    • Hybertsen, M.S.1    Louie, S.G.2
  • 26
    • 0001029098 scopus 로고    scopus 로고
    • Fully Unconstrained Approach to Noncollinear Magnetism: Application to Small Fe Clusters
    • Oda, T.; Pasquarello, A.; Car, R. Fully Unconstrained Approach to Noncollinear Magnetism: Application to Small Fe Clusters Phys. Rev. Lett. 1998, 80, 3622-3625 10.1103/PhysRevLett.80.3622
    • (1998) Phys. Rev. Lett. , vol.80 , pp. 3622-3625
    • Oda, T.1    Pasquarello, A.2    Car, R.3
  • 27
    • 4243951689 scopus 로고    scopus 로고
    • Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentials
    • Theurich, G.; Hill, N. A. Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentials Phys. Rev. B: Condens. Matter Mater. Phys. 2001, 64, 073106 10.1103/PhysRevB.64.073106
    • (2001) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.64 , pp. 073106
    • Theurich, G.1    Hill, N.A.2
  • 28
    • 29644441870 scopus 로고    scopus 로고
    • Fully relativistic two-component-spinor approach in the ultrasoft-pseudopotential plane-wave method
    • Oda, T.; Hosokawa, A. Fully relativistic two-component-spinor approach in the ultrasoft-pseudopotential plane-wave method Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 72, 224428 10.1103/PhysRevB.72.224428
    • (2005) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.72 , pp. 224428
    • Oda, T.1    Hosokawa, A.2
  • 29
    • 20044389545 scopus 로고    scopus 로고
    • Spin-orbit coupling with ultrasoft pseudopotentials: Application to Au and Pt
    • Dal Corso, A.; Conte, A. M. Spin-orbit coupling with ultrasoft pseudopotentials: Application to Au and Pt Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 71, 115106 10.1103/PhysRevB.71.115106
    • (2005) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.71 , pp. 115106
    • Dal Corso, A.1    Conte, A.M.2
  • 30
    • 77954627199 scopus 로고    scopus 로고
    • Ideas of relativistic quantum chemistry
    • Liu, W. Ideas of relativistic quantum chemistry Mol. Phys. 2010, 108, 1679-1706 10.1080/00268971003781571
    • (2010) Mol. Phys. , vol.108 , pp. 1679-1706
    • Liu, W.1
  • 31
    • 84855829732 scopus 로고    scopus 로고
    • Relativistic Pseudopotentials: Their Development and Scope of Applications
    • Dolg, M.; Cao, X. Relativistic Pseudopotentials: Their Development and Scope of Applications Chem. Rev. 2012, 112, 403-480 10.1021/cr2001383
    • (2012) Chem. Rev. , vol.112 , pp. 403-480
    • Dolg, M.1    Cao, X.2
  • 32
    • 80053993905 scopus 로고    scopus 로고
    • The Douglas-Kroll-Hess Approach
    • Nakajima, T.; Hirao, K. The Douglas-Kroll-Hess Approach Chem. Rev. 2012, 112, 385-402 10.1021/cr200040s
    • (2012) Chem. Rev. , vol.112 , pp. 385-402
    • Nakajima, T.1    Hirao, K.2
  • 33
    • 84897883699 scopus 로고    scopus 로고
    • Advances in relativistic molecular quantum mechanics
    • Liu, W. Advances in relativistic molecular quantum mechanics Phys. Rep. 2014, 537, 59-89 10.1016/j.physrep.2013.11.006
    • (2014) Phys. Rep. , vol.537 , pp. 59-89
    • Liu, W.1
  • 34
    • 84924368782 scopus 로고    scopus 로고
    • One-Electron Energies from the Two-Component GW Method
    • Kühn, M.; Weigend, F. One-Electron Energies from the Two-Component GW Method J. Chem. Theory Comput. 2015, 11, 969-979 10.1021/ct501069b
    • (2015) J. Chem. Theory Comput. , vol.11 , pp. 969-979
    • Kühn, M.1    Weigend, F.2
  • 35
    • 84956980566 scopus 로고    scopus 로고
    • Exact two-component relativistic energy band theory and application
    • Zhao, R.; Zhang, Y.; Xiao, Y.; Liu, W. Exact two-component relativistic energy band theory and application J. Chem. Phys. 2016, 144, 044105 10.1063/1.4940140
    • (2016) J. Chem. Phys. , vol.144 , pp. 044105
    • Zhao, R.1    Zhang, Y.2    Xiao, Y.3    Liu, W.4
  • 37
    • 84860234484 scopus 로고    scopus 로고
    • Electronic structure of Pu and Am metals by self-consistent relativistic GW method
    • Kutepov, A.; Haule, K.; Savrasov, S. Y.; Kotliar, G. Electronic structure of Pu and Am metals by self-consistent relativistic GW method Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 155129 10.1103/PhysRevB.85.155129
    • (2012) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.85 , pp. 155129
    • Kutepov, A.1    Haule, K.2    Savrasov, S.Y.3    Kotliar, G.4
  • 41
  • 46
    • 84926443722 scopus 로고    scopus 로고
    • Electronic phase transitions of bismuth under strain from relativistic self-consistent GW calculations
    • Aguilera, I.; Friedrich, C.; Blügel, S. Electronic phase transitions of bismuth under strain from relativistic self-consistent GW calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2015, 91, 125129 10.1103/PhysRevB.91.125129
    • (2015) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.91 , pp. 125129
    • Aguilera, I.1    Friedrich, C.2    Blügel, S.3
  • 47
  • 49
    • 84902252267 scopus 로고    scopus 로고
    • Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin-Orbit Coupling and Octahedra Tilting
    • Amat, A.; Mosconi, E.; Ronca, E.; Quarti, C.; Umari, P.; Nazeeruddin, M. K.; Grätzel, M.; De Angelis, F. Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin-Orbit Coupling and Octahedra Tilting Nano Lett. 2014, 14, 3608-3616 10.1021/nl5012992
    • (2014) Nano Lett. , vol.14 , pp. 3608-3616
    • Amat, A.1    Mosconi, E.2    Ronca, E.3    Quarti, C.4    Umari, P.5    Nazeeruddin, M.K.6    Grätzel, M.7    De Angelis, F.8
  • 50
    • 84928473821 scopus 로고    scopus 로고
    • Electronic and optical properties of mixed Sn-Pb organohalide perovskites: A first principles investigation
    • Mosconi, E.; Umari, P.; Angelis, F. D. Electronic and optical properties of mixed Sn-Pb organohalide perovskites: a first principles investigation J. Mater. Chem. A 2015, 3, 9208-9215 10.1039/C4TA06230B
    • (2015) J. Mater. Chem. A , vol.3 , pp. 9208-9215
    • Mosconi, E.1    Umari, P.2    Angelis, F.D.3
  • 51
    • 84961290625 scopus 로고    scopus 로고
    • 3: Effect of spin-orbit interaction, semicore electrons, and self-consistency
    • 3: Effect of spin-orbit interaction, semicore electrons, and self-consistency Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 245145 10.1103/PhysRevB.90.245145
    • (2014) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.90 , pp. 245145
    • Filip, M.R.1    Giustino, F.2
  • 53
    • 84954449396 scopus 로고    scopus 로고
    • Computational Screening of Homovalent Lead Substitution in Organic-Inorganic Halide Perovskites
    • Filip, M. R.; Giustino, F. Computational Screening of Homovalent Lead Substitution in Organic-Inorganic Halide Perovskites J. Phys. Chem. C 2016, 120, 166-173 10.1021/acs.jpcc.5b11845
    • (2016) J. Phys. Chem. C , vol.120 , pp. 166-173
    • Filip, M.R.1    Giustino, F.2
  • 54
    • 84864199531 scopus 로고    scopus 로고
    • First-Principles Calculations of Quasiparticle Excitations of Open-Shell Condensed Matter Systems
    • Lischner, J.; Deslippe, J.; Jain, M.; Louie, S. G. First-Principles Calculations of Quasiparticle Excitations of Open-Shell Condensed Matter Systems Phys. Rev. Lett. 2012, 109, 036406 10.1103/PhysRevLett.109.036406
    • (2012) Phys. Rev. Lett. , vol.109 , pp. 036406
    • Lischner, J.1    Deslippe, J.2    Jain, M.3    Louie, S.G.4
  • 56
    • 0017009718 scopus 로고
    • Approximate relativistic corrections to atomic radial wave functions
    • Cowan, R. D.; Griffin, D. C. Approximate relativistic corrections to atomic radial wave functions J. Opt. Soc. Am. 1976, 66, 1010 10.1364/JOSA.66.001010
    • (1976) J. Opt. Soc. Am. , vol.66 , pp. 1010
    • Cowan, R.D.1    Griffin, D.C.2
  • 57
    • 0141948963 scopus 로고
    • A technique for relativistic spin-polarised calculations
    • Koelling, D. D.; Harmon, B. N. A technique for relativistic spin-polarised calculations J. Phys. C: Solid State Phys. 1977, 10, 3107 10.1088/0022-3719/10/16/019
    • (1977) J. Phys. C: Solid State Phys. , vol.10 , pp. 3107
    • Koelling, D.D.1    Harmon, B.N.2
  • 59
    • 0000487379 scopus 로고
    • Relativistic norm-conserving pseudopotential
    • Kleinman, L. Relativistic norm-conserving pseudopotential Phys. Rev. B: Condens. Matter Mater. Phys. 1980, 21, 2630-2631 10.1103/PhysRevB.21.2630
    • (1980) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.21 , pp. 2630-2631
    • Kleinman, L.1
  • 60
    • 0038218089 scopus 로고
    • Relativistic effects in structural chemistry
    • Pyykko, P. Relativistic effects in structural chemistry Chem. Rev. 1988, 88, 563-594 10.1021/cr00085a006
    • (1988) Chem. Rev. , vol.88 , pp. 563-594
    • Pyykko, P.1
  • 62
    • 84981543156 scopus 로고    scopus 로고
    • QUANTUM ESPRESSO. (accessed Jan. 26)
    • QUANTUM ESPRESSO. http://www.quantum-espresso.org/ (accessed Jan. 26, 2016).
    • (2016)
  • 63
    • 0001161603 scopus 로고
    • Efficacious Form for Model Pseudopotentials
    • Kleinman, L.; Bylander, D. M. Efficacious Form for Model Pseudopotentials Phys. Rev. Lett. 1982, 48, 1425-1428 10.1103/PhysRevLett.48.1425
    • (1982) Phys. Rev. Lett. , vol.48 , pp. 1425-1428
    • Kleinman, L.1    Bylander, D.M.2
  • 64
    • 13944251097 scopus 로고
    • A linearised relativistic augmented-plane-wave method utilising approximate pure spin basis functions
    • MacDonald, A. H.; Picket, W. E.; Koelling, D. D. A linearised relativistic augmented-plane-wave method utilising approximate pure spin basis functions J. Phys. C: Solid State Phys. 1980, 13, 2675 10.1088/0022-3719/13/14/009
    • (1980) J. Phys. C: Solid State Phys. , vol.13 , pp. 2675
    • MacDonald, A.H.1    Picket, W.E.2    Koelling, D.D.3
  • 65
    • 0001110771 scopus 로고
    • First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators
    • Hybertsen, M. S.; Louie, S. G. First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators Phys. Rev. Lett. 1985, 55, 1418-1421 10.1103/PhysRevLett.55.1418
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 1418-1421
    • Hybertsen, M.S.1    Louie, S.G.2
  • 66
    • 41149126038 scopus 로고    scopus 로고
    • Generalized Hedin's Equations for Quantum Many-Body Systems with Spin-Dependent Interactions
    • Aryasetiawan, F.; Biermann, S. Generalized Hedin's Equations for Quantum Many-Body Systems with Spin-Dependent Interactions Phys. Rev. Lett. 2008, 100, 116402 10.1103/PhysRevLett.100.116402
    • (2008) Phys. Rev. Lett. , vol.100 , pp. 116402
    • Aryasetiawan, F.1    Biermann, S.2
  • 67
    • 63749091822 scopus 로고    scopus 로고
    • Generalized Hedin equations and σgσW approximation for quantum many-body systems with spin-dependent interactions
    • Aryasetiawan, F.; Biermann, S. Generalized Hedin equations and σGσW approximation for quantum many-body systems with spin-dependent interactions J. Phys.: Condens. Matter 2009, 21, 064232 10.1088/0953-8984/21/6/064232
    • (2009) J. Phys.: Condens. Matter , vol.21 , pp. 064232
    • Aryasetiawan, F.1    Biermann, S.2
  • 68
    • 84857744315 scopus 로고    scopus 로고
    • Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory
    • Nguyen, H.-V.; Pham, T. A.; Rocca, D.; Galli, G. Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 081101 10.1103/PhysRevB.85.081101
    • (2012) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.85 , pp. 081101
    • Nguyen, H.-V.1    Pham, T.A.2    Rocca, D.3    Galli, G.4
  • 69
    • 84877037478 scopus 로고    scopus 로고
    • GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods
    • Pham, T. A.; Nguyen, H.-V.; Rocca, D.; Galli, G. GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 87, 155148 10.1103/PhysRevB.87.155148
    • (2013) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.87 , pp. 155148
    • Pham, T.A.1    Nguyen, H.-V.2    Rocca, D.3    Galli, G.4
  • 70
    • 36149012924 scopus 로고
    • Quantum Theory of the Dielectric Constant in Real Solids
    • Adler, S. L. Quantum Theory of the Dielectric Constant in Real Solids Phys. Rev. 1962, 126, 413-420 10.1103/PhysRev.126.413
    • (1962) Phys. Rev. , vol.126 , pp. 413-420
    • Adler, S.L.1
  • 71
    • 0002237407 scopus 로고
    • Dielectric Constant with Local Field Effects Included
    • Wiser, N. Dielectric Constant with Local Field Effects Included Phys. Rev. 1963, 129, 62-69 10.1103/PhysRev.129.62
    • (1963) Phys. Rev. , vol.129 , pp. 62-69
    • Wiser, N.1
  • 72
    • 51349164905 scopus 로고    scopus 로고
    • Efficient iterative method for calculations of dielectric matrices
    • Wilson, H. F.; Gygi, F.; Galli, G. Efficient iterative method for calculations of dielectric matrices Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 78, 113303 10.1103/PhysRevB.78.113303
    • (2008) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.78 , pp. 113303
    • Wilson, H.F.1    Gygi, F.2    Galli, G.3
  • 74
    • 5344230920 scopus 로고
    • The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
    • Davidson, E. R. The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices J. Comput. Phys. 1975, 17, 87-94 10.1016/0021-9991(75)90065-0
    • (1975) J. Comput. Phys. , vol.17 , pp. 87-94
    • Davidson, E.R.1
  • 75
    • 0035535380 scopus 로고    scopus 로고
    • Phonons and related crystal properties from density-functional perturbation theory
    • Baroni, S.; de Gironcoli, S.; Dal Corso, A.; Giannozzi, P. Phonons and related crystal properties from density-functional perturbation theory Rev. Mod. Phys. 2001, 73, 515-562 10.1103/RevModPhys.73.515
    • (2001) Rev. Mod. Phys. , vol.73 , pp. 515-562
    • Baroni, S.1    De Gironcoli, S.2    Dal Corso, A.3    Giannozzi, P.4
  • 76
    • 0001217703 scopus 로고
    • Electronic Polarizabilities of Ions from the Hartree-Fock Wave Functions
    • Sternheimer, R. M. Electronic Polarizabilities of Ions from the Hartree-Fock Wave Functions Phys. Rev. 1954, 96, 951-968 10.1103/PhysRev.96.951
    • (1954) Phys. Rev. , vol.96 , pp. 951-968
    • Sternheimer, R.M.1
  • 77
    • 0642270465 scopus 로고
    • Dielectric band structure of crystals: General properties and calculations for silicon
    • Car, R.; Tosatti, E.; Baroni, S.; Leelaprute, S. Dielectric band structure of crystals: General properties and calculations for silicon Phys. Rev. B: Condens. Matter Mater. Phys. 1981, 24, 985-999 10.1103/PhysRevB.24.985
    • (1981) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.24 , pp. 985-999
    • Car, R.1    Tosatti, E.2    Baroni, S.3    Leelaprute, S.4
  • 80
    • 84872142935 scopus 로고    scopus 로고
    • The GW-Method for Quantum Chemistry Applications: Theory and Implementation
    • van Setten, M. J.; Weigend, F.; Evers, F. The GW-Method for Quantum Chemistry Applications: Theory and Implementation J. Chem. Theory Comput. 2013, 9, 232-246 10.1021/ct300648t
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 232-246
    • Van Setten, M.J.1    Weigend, F.2    Evers, F.3
  • 81
    • 0141917879 scopus 로고    scopus 로고
    • Eds. NIST Standard Reference Database 69; National Institute of Standards and Technology
    • Linstrom, P.; Mallard, W., Eds.; NIST Chemistry WebBook; NIST Standard Reference Database 69; National Institute of Standards and Technology; http://webbook.nist.gov, 2015.
    • (2015) NIST Chemistry WebBook
    • Linstrom, P.1    Mallard, W.2
  • 82
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 83
    • 0001322105 scopus 로고    scopus 로고
    • Rationale for mixing exact exchange with density functional approximations
    • Perdew, J. P.; Ernzerhof, M.; Burke, K. Rationale for mixing exact exchange with density functional approximations J. Chem. Phys. 1996, 105, 9982-9985 10.1063/1.472933
    • (1996) J. Chem. Phys. , vol.105 , pp. 9982-9985
    • Perdew, J.P.1    Ernzerhof, M.2    Burke, K.3
  • 84
    • 0001475454 scopus 로고    scopus 로고
    • Toward reliable density functional methods without adjustable parameters: The PBE0 model
    • Adamo, C.; Barone, V. Toward reliable density functional methods without adjustable parameters: The PBE0 model J. Chem. Phys. 1999, 110, 6158-6170 10.1063/1.478522
    • (1999) J. Chem. Phys. , vol.110 , pp. 6158-6170
    • Adamo, C.1    Barone, V.2
  • 85
    • 0000284436 scopus 로고    scopus 로고
    • Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional
    • Ernzerhof, M.; Scuseria, G. E. Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional J. Chem. Phys. 1999, 110, 5029-5036 10.1063/1.478401
    • (1999) J. Chem. Phys. , vol.110 , pp. 5029-5036
    • Ernzerhof, M.1    Scuseria, G.E.2
  • 86
    • 84942196718 scopus 로고    scopus 로고
    • Optimization algorithm for the generation of ONCV pseudopotentials
    • Schlipf, M.; Gygi, F. Optimization algorithm for the generation of ONCV pseudopotentials Comput. Phys. Commun. 2015, 196, 36-44 10.1016/j.cpc.2015.05.011
    • (2015) Comput. Phys. Commun. , vol.196 , pp. 36-44
    • Schlipf, M.1    Gygi, F.2
  • 87
    • 84981521155 scopus 로고    scopus 로고
    • SG15 ONCV Potentials. (accessed Jan. 26)
    • SG15 ONCV Potentials. http://www.quantum-simulation.org/potentials/sg15-oncv/ (accessed Jan. 26, 2016).
    • (2016)
  • 88
    • 84884580124 scopus 로고    scopus 로고
    • Optimized norm-conserving Vanderbilt pseudopotentials
    • Hamann, D. R. Optimized norm-conserving Vanderbilt pseudopotentials Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 88, 085117 10.1103/PhysRevB.88.085117
    • (2013) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.88 , pp. 085117
    • Hamann, D.R.1
  • 89
    • 84981521121 scopus 로고    scopus 로고
    • Mat-Sim Research. (accessed Jan. 26)
    • Mat-Sim Research. http://www.mat-simresearch.com/ (accessed Jan. 26, 2016).
    • (2016)
  • 90
    • 0001671054 scopus 로고
    • Periodic boundary conditions in ab initio calculations
    • Makov, G.; Payne, M. C. Periodic boundary conditions in ab initio calculations Phys. Rev. B: Condens. Matter Mater. Phys. 1995, 51, 4014-4022 10.1103/PhysRevB.51.4014
    • (1995) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.51 , pp. 4014-4022
    • Makov, G.1    Payne, M.C.2
  • 92
    • 84923382534 scopus 로고    scopus 로고
    • An investigation of the false discovery rate and the misinterpretation of p-values
    • Colquhoun, D. An investigation of the false discovery rate and the misinterpretation of p-values R. Soc. Open Sci. 2014, 1, 140216 10.1098/rsos.140216
    • (2014) R. Soc. Open Sci. , vol.1 , pp. 140216
    • Colquhoun, D.1
  • 93
    • 84944811700 scopus 로고
    • The Use of Ranks to Avoid the Assumption of Normality Implicit in the Analysis of Variance
    • Friedman, M. The Use of Ranks to Avoid the Assumption of Normality Implicit in the Analysis of Variance J. Am. Stat. Assoc. 1937, 32, 675-701 10.1080/01621459.1937.10503522
    • (1937) J. Am. Stat. Assoc. , vol.32 , pp. 675-701
    • Friedman, M.1
  • 95
    • 0001884644 scopus 로고
    • Individual Comparisons by Ranking Methods
    • Wilcoxon, F. Individual Comparisons by Ranking Methods Biom. Bull. 1945, 1, 80-83 10.2307/3001968
    • (1945) Biom. Bull. , vol.1 , pp. 80-83
    • Wilcoxon, F.1
  • 96
    • 0002294347 scopus 로고
    • A Simple Sequentially Rejective Multiple Test Procedure
    • Holm, S. A Simple Sequentially Rejective Multiple Test Procedure Scand. J. Stat. 1979, 6, 65-70
    • (1979) Scand. J. Stat. , vol.6 , pp. 65-70
    • Holm, S.1
  • 97
    • 0027057407 scopus 로고
    • Adjusted P-Values for Simultaneous Inference
    • Wright, S. P. Adjusted P-Values for Simultaneous Inference Biometrics 1992, 48, 1005-1013 10.2307/2532694
    • (1992) Biometrics , vol.48 , pp. 1005-1013
    • Wright, S.P.1
  • 98
    • 84950618101 scopus 로고
    • Constructing Confidence Sets Using Rank Statistics
    • Bauer, D. F. Constructing Confidence Sets Using Rank Statistics J. Am. Stat. Assoc. 1972, 67, 687-690 10.1080/01621459.1972.10481279
    • (1972) J. Am. Stat. Assoc. , vol.67 , pp. 687-690
    • Bauer, D.F.1
  • 99
    • 1842816907 scopus 로고
    • Special points for Brillouin-zone integrations
    • Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations Phys. Rev. B 1976, 13, 5188-5192 10.1103/PhysRevB.13.5188
    • (1976) Phys. Rev. B , vol.13 , pp. 5188-5192
    • Monkhorst, H.J.1    Pack, J.D.2
  • 104
    • 18544400387 scopus 로고    scopus 로고
    • Band structure of β-HgS from Shubnikov-de Haas effect
    • Dybko, K.; Szuszkiewicz, W.; Dynowska, E.; Paszkowicz, W.; Witkowska, B. Band structure of β-HgS from Shubnikov-de Haas effect Phys. B 1998, 256-258, 629-632 10.1016/S0921-4526(98)00498-0
    • (1998) Phys. B , vol.256-258 , pp. 629-632
    • Dybko, K.1    Szuszkiewicz, W.2    Dynowska, E.3    Paszkowicz, W.4    Witkowska, B.5
  • 105
    • 0014827022 scopus 로고
    • Plasma edge and band structure of cubic HgS
    • Zallen, R.; Slade, M. Plasma edge and band structure of cubic HgS Solid State Commun. 1970, 8, 1291-1294 10.1016/0038-1098(70)90622-8
    • (1970) Solid State Commun. , vol.8 , pp. 1291-1294
    • Zallen, R.1    Slade, M.2
  • 106
    • 70149102912 scopus 로고    scopus 로고
    • Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
    • Kojima, A.; Teshima, K.; Shirai, Y.; Miyasaka, T. Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells J. Am. Chem. Soc. 2009, 131, 6050-6051 10.1021/ja809598r
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 6050-6051
    • Kojima, A.1    Teshima, K.2    Shirai, Y.3    Miyasaka, T.4
  • 108
    • 84899727290 scopus 로고    scopus 로고
    • Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers
    • Brivio, F.; Butler, K. T.; Walsh, A.; van Schilfgaarde, M. Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 89, 155204 10.1103/PhysRevB.89.155204
    • (2014) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.89 , pp. 155204
    • Brivio, F.1    Butler, K.T.2    Walsh, A.3    Van Schilfgaarde, M.4
  • 111
    • 84958818623 scopus 로고    scopus 로고
    • Quasiparticle band gap of organic-inorganic hybrid perovskites: Crystal structure, spin-orbit coupling, and self-energy effects
    • Gao, W.; Gao, X.; Abtew, T. A.; Sun, Y.-Y.; Zhang, S.; Zhang, P. Quasiparticle band gap of organic-inorganic hybrid perovskites: Crystal structure, spin-orbit coupling, and self-energy effects Phys. Rev. B: Condens. Matter Mater. Phys. 2016, 93, 085202 10.1103/PhysRevB.93.085202
    • (2016) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.93 , pp. 085202
    • Gao, W.1    Gao, X.2    Abtew, T.A.3    Sun, Y.-Y.4    Zhang, S.5    Zhang, P.6
  • 114
    • 84881184996 scopus 로고    scopus 로고
    • Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties
    • Stoumpos, C. C.; Malliakas, C. D.; Kanatzidis, M. G. Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties Inorg. Chem. 2013, 52, 9019-9038 10.1021/ic401215x
    • (2013) Inorg. Chem. , vol.52 , pp. 9019-9038
    • Stoumpos, C.C.1    Malliakas, C.D.2    Kanatzidis, M.G.3
  • 119
    • 0000083717 scopus 로고    scopus 로고
    • Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
    • Hartwigsen, C.; Goedecker, S.; Hutter, J. Relativistic separable dual-space Gaussian pseudopotentials from H to Rn Phys. Rev. B: Condens. Matter Mater. Phys. 1998, 58, 3641-3662 10.1103/PhysRevB.58.3641
    • (1998) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.58 , pp. 3641-3662
    • Hartwigsen, C.1    Goedecker, S.2    Hutter, J.3
  • 120
    • 25144446255 scopus 로고    scopus 로고
    • Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
    • Krack, M. Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals Theor. Chem. Acc. 2005, 114, 145-152 10.1007/s00214-005-0655-y
    • (2005) Theor. Chem. Acc. , vol.114 , pp. 145-152
    • Krack, M.1
  • 121
    • 84981528117 scopus 로고    scopus 로고
    • Goedecker-Teter-Hutter (GTH) pseudopotentials. (accessed May 20)
    • Goedecker-Teter-Hutter (GTH) pseudopotentials. http://cp2k.web.psi.ch/potentials/ (accessed May 20, 2016).
    • (2016)
  • 122
    • 84904755897 scopus 로고    scopus 로고
    • Improved performance and stability in quantum dot solar cells through band alignment engineering
    • Chuang, C.-H. M.; Brown, P. R.; Bulović, V.; Bawendi, M. G. Improved performance and stability in quantum dot solar cells through band alignment engineering Nat. Mater. 2014, 13, 796-801 10.1038/nmat3984
    • (2014) Nat. Mater. , vol.13 , pp. 796-801
    • Chuang, C.-H.M.1    Brown, P.R.2    Bulović, V.3    Bawendi, M.G.4
  • 123
    • 84933544567 scopus 로고    scopus 로고
    • Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters
    • Fernando, A.; Weerawardene, K. L. D. M.; Karimova, N. V.; Aikens, C. M. Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters Chem. Rev. 2015, 115, 6112-6216 10.1021/cr500506r
    • (2015) Chem. Rev. , vol.115 , pp. 6112-6216
    • Fernando, A.1    Weerawardene, K.L.D.M.2    Karimova, N.V.3    Aikens, C.M.4
  • 124
    • 84877315229 scopus 로고    scopus 로고
    • Impact of Stoichiometry on the Electronic Structure of PbS Quantum Dots
    • Kim, D.; Kim, D.-H.; Lee, J.-H.; Grossman, J. C. Impact of Stoichiometry on the Electronic Structure of PbS Quantum Dots Phys. Rev. Lett. 2013, 110, 196802 10.1103/PhysRevLett.110.196802
    • (2013) Phys. Rev. Lett. , vol.110 , pp. 196802
    • Kim, D.1    Kim, D.-H.2    Lee, J.-H.3    Grossman, J.C.4
  • 125
    • 73949122272 scopus 로고    scopus 로고
    • Electronic Properties of Nonstoichiometric PbSe Quantum Dots from First Principles
    • Gai, Y.; Peng, H.; Li, J. Electronic Properties of Nonstoichiometric PbSe Quantum Dots from First Principles J. Phys. Chem. C 2009, 113, 21506-21511 10.1021/jp905868f
    • (2009) J. Phys. Chem. C , vol.113 , pp. 21506-21511
    • Gai, Y.1    Peng, H.2    Li, J.3
  • 126
    • 84890541521 scopus 로고    scopus 로고
    • First Principle Study of Capping Energies and Electronic States in Stoichiometric and Nonstoichiometric PbSe Nanoclusters
    • Grassi, F.; Argeri, M.; Marchese, L.; Cossi, M. First Principle Study of Capping Energies and Electronic States in Stoichiometric and Nonstoichiometric PbSe Nanoclusters J. Phys. Chem. C 2013, 117, 26396-26404 10.1021/jp4102465
    • (2013) J. Phys. Chem. C , vol.117 , pp. 26396-26404
    • Grassi, F.1    Argeri, M.2    Marchese, L.3    Cossi, M.4
  • 128
    • 75749144278 scopus 로고    scopus 로고
    • Energetics of Polar and Nonpolar Facets of PbSe Nanocrystals from Theory and Experiment
    • Fang, C.; van Huis, M. A.; Vanmaekelbergh, D.; Zandbergen, H. W. Energetics of Polar and Nonpolar Facets of PbSe Nanocrystals from Theory and Experiment ACS Nano 2010, 4, 211-218 10.1021/nn9013406
    • (2010) ACS Nano , vol.4 , pp. 211-218
    • Fang, C.1    Van Huis, M.A.2    Vanmaekelbergh, D.3    Zandbergen, H.W.4
  • 129
    • 77958027864 scopus 로고    scopus 로고
    • Morphological Transformations and Fusion of PbSe Nanocrystals Studied Using Atomistic Simulations
    • Schapotschnikow, P.; van Huis, M. A.; Zandbergen, H. W.; Vanmaekelbergh, D.; Vlugt, T. J. H. Morphological Transformations and Fusion of PbSe Nanocrystals Studied Using Atomistic Simulations Nano Lett. 2010, 10, 3966-3971 10.1021/nl101793b
    • (2010) Nano Lett. , vol.10 , pp. 3966-3971
    • Schapotschnikow, P.1    Van Huis, M.A.2    Zandbergen, H.W.3    Vanmaekelbergh, D.4    Vlugt, T.J.H.5
  • 130
    • 80051762802 scopus 로고    scopus 로고
    • Density Functional Theory Modeling of PbSe Nanoclusters: Effect of Surface Passivation on Shape and Composition
    • Argeri, M.; Fraccarollo, A.; Grassi, F.; Marchese, L.; Cossi, M. Density Functional Theory Modeling of PbSe Nanoclusters: Effect of Surface Passivation on Shape and Composition J. Phys. Chem. C 2011, 115, 11382-11389 10.1021/jp201112x
    • (2011) J. Phys. Chem. C , vol.115 , pp. 11382-11389
    • Argeri, M.1    Fraccarollo, A.2    Grassi, F.3    Marchese, L.4    Cossi, M.5
  • 131
    • 84906542355 scopus 로고    scopus 로고
    • Pseudopotentials periodic table: From H to Pu
    • Dal Corso, A. Pseudopotentials periodic table: From H to Pu Comput. Mater. Sci. 2014, 95, 337-350 10.1016/j.commatsci.2014.07.043
    • (2014) Comput. Mater. Sci. , vol.95 , pp. 337-350
    • Dal Corso, A.1
  • 132
    • 84896936932 scopus 로고    scopus 로고
    • The Role of Shape on Electronic Structure and Charge Transport in Faceted PbSe Nanocrystals
    • Kaushik, A. P.; Lukose, B.; Clancy, P. The Role of Shape on Electronic Structure and Charge Transport in Faceted PbSe Nanocrystals ACS Nano 2014, 8, 2302-2317 10.1021/nn405755n
    • (2014) ACS Nano , vol.8 , pp. 2302-2317
    • Kaushik, A.P.1    Lukose, B.2    Clancy, P.3
  • 135
    • 84903370961 scopus 로고    scopus 로고
    • Ionization potentials of semiconductors from first-principles
    • Jiang, H.; Shen, Y.-C. Ionization potentials of semiconductors from first-principles J. Chem. Phys. 2013, 139, 164114 10.1063/1.4826321
    • (2013) J. Chem. Phys. , vol.139 , pp. 164114
    • Jiang, H.1    Shen, Y.-C.2
  • 136
    • 84896328459 scopus 로고    scopus 로고
    • Ionization Potentials of Solids: The Importance of Vertex Corrections
    • Grüneis, A.; Kresse, G.; Hinuma, Y.; Oba, F. Ionization Potentials of Solids: The Importance of Vertex Corrections Phys. Rev. Lett. 2014, 112, 096401 10.1103/PhysRevLett.112.096401
    • (2014) Phys. Rev. Lett. , vol.112 , pp. 096401
    • Grüneis, A.1    Kresse, G.2    Hinuma, Y.3    Oba, F.4
  • 137
    • 84908045004 scopus 로고    scopus 로고
    • Band alignment of semiconductors from density-functional theory and many-body perturbation theory
    • Hinuma, Y.; Grüneis, A.; Kresse, G.; Oba, F. Band alignment of semiconductors from density-functional theory and many-body perturbation theory Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 155405 10.1103/PhysRevB.90.155405
    • (2014) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.90 , pp. 155405
    • Hinuma, Y.1    Grüneis, A.2    Kresse, G.3    Oba, F.4
  • 138
    • 84867795432 scopus 로고    scopus 로고
    • On the spin separation of algebraic two-component relativistic Hamiltonians
    • Li, Z.; Xiao, Y.; Liu, W. On the spin separation of algebraic two-component relativistic Hamiltonians J. Chem. Phys. 2012, 137, 154114 10.1063/1.4758987
    • (2012) J. Chem. Phys. , vol.137 , pp. 154114
    • Li, Z.1    Xiao, Y.2    Liu, W.3
  • 139
    • 84908228285 scopus 로고    scopus 로고
    • Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory
    • Cheng, L.; Gauss, J. Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory J. Chem. Phys. 2014, 141, 164107 10.1063/1.4897254
    • (2014) J. Chem. Phys. , vol.141 , pp. 164107
    • Cheng, L.1    Gauss, J.2
  • 140
    • 0000328172 scopus 로고
    • Single-particle spectrum of the degenerate electron gas
    • Lundqvist, B. I. Single-particle spectrum of the degenerate electron gas Eur. Phys. J. B 1967, 6, 193-205 10.1007/BF02422716
    • (1967) Eur. Phys. J. B , vol.6 , pp. 193-205
    • Lundqvist, B.I.1
  • 141
    • 0003964324 scopus 로고
    • 2 nd ed. Physics of solids and liquids; Plenum Press
    • Mahan, G. D. Many-particle physics, 2 nd ed.; Physics of solids and liquids; Plenum Press: 1990.
    • (1990) Many-particle Physics
    • Mahan, G.D.1
  • 142
    • 82055197100 scopus 로고    scopus 로고
    • VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
    • Momma, K.; Izumi, F. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data J. Appl. Crystallogr. 2011, 44, 1272-1276 10.1107/S0021889811038970
    • (2011) J. Appl. Crystallogr. , vol.44 , pp. 1272-1276
    • Momma, K.1    Izumi, F.2
  • 143
    • 0347677083 scopus 로고
    • Quasiparticle Band Structure of CdS
    • Rohlfing, M.; Krüger, P.; Pollmann, J. Quasiparticle Band Structure of CdS Phys. Rev. Lett. 1995, 75, 3489-3492 10.1103/PhysRevLett.75.3489
    • (1995) Phys. Rev. Lett. , vol.75 , pp. 3489-3492
    • Rohlfing, M.1    Krüger, P.2    Pollmann, J.3
  • 144
    • 33745784821 scopus 로고    scopus 로고
    • Implementation and performance of the frequency-dependent GW method within the PAW framework
    • Shishkin, M.; Kresse, G. Implementation and performance of the frequency-dependent GW method within the PAW framework Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 74, 035101 10.1103/PhysRevB.74.035101
    • (2006) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.74 , pp. 035101
    • Shishkin, M.1    Kresse, G.2
  • 147
    • 0037033345 scopus 로고    scopus 로고
    • Quasiparticle Electronic Structure of Copper in the GW Approximation
    • Marini, A.; Onida, G.; Del Sole, R. Quasiparticle Electronic Structure of Copper in the GW Approximation Phys. Rev. Lett. 2001, 88, 016403 10.1103/PhysRevLett.88.016403
    • (2001) Phys. Rev. Lett. , vol.88 , pp. 016403
    • Marini, A.1    Onida, G.2    Del Sole, R.3
  • 148
    • 84877890376 scopus 로고    scopus 로고
    • GW quasiparticle band structures of stibnite, antimonselite, bismuthinite, and guanajuatite
    • Filip, M. R.; Patrick, C. E.; Giustino, F. GW quasiparticle band structures of stibnite, antimonselite, bismuthinite, and guanajuatite Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 87, 205125 10.1103/PhysRevB.87.205125
    • (2013) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.87 , pp. 205125
    • Filip, M.R.1    Patrick, C.E.2    Giustino, F.3
  • 149
    • 84862877841 scopus 로고    scopus 로고
    • Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules
    • Umari, P.; Fabris, S. Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules J. Chem. Phys. 2012, 136, 174310 10.1063/1.4705360
    • (2012) J. Chem. Phys. , vol.136 , pp. 174310
    • Umari, P.1    Fabris, S.2
  • 151
    • 21344438863 scopus 로고    scopus 로고
    • Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound semiconductors
    • Rinke, P.; Qteish, A.; Neugebauer, J.; Freysoldt, C.; Scheffler, M. Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors New J. Phys. 2005, 7, 126 10.1088/1367-2630/7/1/126
    • (2005) New J. Phys. , vol.7 , pp. 126
    • Rinke, P.1    Qteish, A.2    Neugebauer, J.3    Freysoldt, C.4    Scheffler, M.5
  • 153
    • 78649724776 scopus 로고    scopus 로고
    • Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors
    • Kim, Y.-S.; Marsman, M.; Kresse, G.; Tran, F.; Blaha, P. Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 82, 205212 10.1103/PhysRevB.82.205212
    • (2010) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.82 , pp. 205212
    • Kim, Y.-S.1    Marsman, M.2    Kresse, G.3    Tran, F.4    Blaha, P.5
  • 154
    • 80052461288 scopus 로고    scopus 로고
    • Auger recombination in Si and GaAs semiconductors: Ab initio results
    • Govoni, M.; Marri, I.; Ossicini, S. Auger recombination in Si and GaAs semiconductors: Ab initio results Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 84, 075215 10.1103/PhysRevB.84.075215
    • (2011) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.84 , pp. 075215
    • Govoni, M.1    Marri, I.2    Ossicini, S.3
  • 156
    • 84981524930 scopus 로고    scopus 로고
    • PseudoDojo - Abinit. (accessed Apr. 8)
    • van Setten, M. J.; Giantomassi, M. PseudoDojo-Abinit. http://www.abinit.org/downloads/pseudodojo/pseudodojo (accessed Apr. 8, 2016).
    • (2016)
    • Van Setten, M.J.1    Giantomassi, M.2
  • 157
    • 84981533273 scopus 로고    scopus 로고
    • Pseudopotentials. (accessed May 20)
    • Ceresoli, D. Pseudopotentials. https://sites.google.com/site/dceresoli/pseudopotentials (accessed May 20, 2016).
    • (2016)
    • Ceresoli, D.1
  • 158
    • 84908024199 scopus 로고    scopus 로고
    • Predictive GW calculations using plane waves and pseudopotentials
    • Klimeš, J.; Kaltak, M.; Kresse, G. Predictive GW calculations using plane waves and pseudopotentials Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 90, 075125 10.1103/PhysRevB.90.075125
    • (2014) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.90 , pp. 075125
    • Klimeš, J.1    Kaltak, M.2    Kresse, G.3


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