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

Scherpelz, Peter; Govoni, Marco; Hamada, Ikutaro; Galli, Giulia

doi:10.1021/acs.jctc.6b00114

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

Journal Article · Wed Jul 13 00:00:00 EDT 2016 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.6b00114· OSTI ID:1262100

Scherpelz, Peter ^[1]; Govoni, Marco ^[2]; Hamada, Ikutaro ^[3]; Galli, Giulia ^[2]

Institute for Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, United States
Institute for Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, United States, Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
International Center for Materials Nanoarchitectonics, Global Research Center for Environment and Energy based on Nanomaterials Science, and Center for Materials Research by Information Integration, National Institute for Materials Science, 1-1 Namiki, Tsukuba 305-0044, Japan

Not Available

View Journal Article

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1262100

Alternate ID(s):: OSTI ID: 1326817

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 8 Vol. 12; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (143)

Determination of the Electronic Energy Levels of Colloidal Nanocrystals using Field-Effect Transistors and Ab-Initio Calculations Bisri, Satria Zulkarnaen; Degoli, Elena; Spallanzani, Nicola Advanced Materials, Vol. 26, Issue 32 https://doi.org/10.1002/adma.201400660	journal	June 2014
Many-Particle Physics Mahan, Gerald D. Springer New York, NY https://doi.org/10.1007/978-1-4613-1469-1	book	January 1990
The Extended Kane Model Winkler, Roland Spin—Orbit Coupling Effects in Two-Dimensional Electron and Hole Systems https://doi.org/10.1007/978-3-540-36616-4_3	book	January 2003
Single-particle spectrum of the degenerate electron gas: I. The structure of the spectral weight function Lundqvist, B. I. Physik der Kondensierten Materie, Vol. 6, Issue 3 https://doi.org/10.1007/BF02422716	journal	September 1967
Spin--Orbit Coupling Effects in Two-Dimensional Electron and Hole Systems Winkler, Roland; Höhler, Gerhard; Kühn, Johann H. Springer Tracts in Modern Physics, Vol. 191 https://doi.org/10.1007/b13586	book	January 2003
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals Krack, M. Theoretical Chemistry Accounts, Vol. 114, Issue 1-3 https://doi.org/10.1007/s00214-005-0655-y	journal	May 2005
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices Davidson, Ernest R. Journal of Computational Physics, Vol. 17, Issue 1 https://doi.org/10.1016/0021-9991(75)90065-0	journal	January 1975
Plasma edge and band structure of cubic HgS Zallen, R.; Slade, Michael Solid State Communications, Vol. 8, Issue 16 https://doi.org/10.1016/0038-1098(70)90622-8	journal	August 1970
The GW space-time method for the self-energy of large systems Rieger, Martin M.; Steinbeck, L.; White, I. D. Computer Physics Communications, Vol. 117, Issue 3 https://doi.org/10.1016/S0010-4655(98)00174-X	journal	March 1999
Comparative study on the excitons in lead-halide-based perovskite-type crystals CH₃NH₃PbBr₃ CH₃NH₃PbI₃ Tanaka, Kenichiro; Takahashi, Takayuki; Ban, Takuma Solid State Communications, Vol. 127, Issue 9-10, p. 619-623 https://doi.org/10.1016/S0038-1098(03)00566-0	journal	September 2003
Band structure of β-HgS from Shubnikov–de Haas effect Dybko, K.; Szuszkiewicz, W.; Dynowska, E. Physica B: Condensed Matter, Vol. 256-258 https://doi.org/10.1016/S0921-4526(98)00498-0	journal	December 1998
Pseudopotentials periodic table: From H to Pu Dal Corso, Andrea Computational Materials Science, Vol. 95 https://doi.org/10.1016/j.commatsci.2014.07.043	journal	December 2014
Optimization algorithm for the generation of ONCV pseudopotentials Schlipf, Martin; Gygi, François Computer Physics Communications, Vol. 196 https://doi.org/10.1016/j.cpc.2015.05.011	journal	November 2015
Advances in relativistic molecular quantum mechanics Liu, Wenjian Physics Reports, Vol. 537, Issue 2 https://doi.org/10.1016/j.physrep.2013.11.006	journal	April 2014
GW 100: Benchmarking G ₀ W ₀ for Molecular Systems van Setten, Michiel J.; Caruso, Fabio; Sharifzadeh, Sahar Journal of Chemical Theory and Computation, Vol. 11, Issue 12 https://doi.org/10.1021/acs.jctc.5b00453	journal	November 2015
GW Band Structures and Carrier Effective Masses of CH ₃ NH ₃ PbI ₃ and Hypothetical Perovskites of the Type APbI ₃ : A = NH ₄ , PH ₄ , AsH ₄ , and SbH ₄ Filip, Marina R.; Verdi, Carla; Giustino, Feliciano The Journal of Physical Chemistry C, Vol. 119, Issue 45 https://doi.org/10.1021/acs.jpcc.5b07891	journal	October 2015
Computational Screening of Homovalent Lead Substitution in Organic–Inorganic Halide Perovskites Filip, Marina R.; Giustino, Feliciano The Journal of Physical Chemistry C, Vol. 120, Issue 1 https://doi.org/10.1021/acs.jpcc.5b11845	journal	December 2015
Composition and Size-Dependent Extinction Coefficient of Colloidal PbSe Quantum Dots Moreels, Iwan; Lambert, Karel; De Muynck, David Chemistry of Materials, Vol. 19, Issue 25 https://doi.org/10.1021/cm071410q	journal	December 2007
Relativistic effects in structural chemistry Pyykko, Pekka Chemical Reviews, Vol. 88, Issue 3 https://doi.org/10.1021/cr00085a006	journal	May 1988
The Douglas–Kroll–Hess Approach Nakajima, Takahito; Hirao, Kimihiko Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200040s	journal	June 2011
Relativistic Pseudopotentials: Their Development and Scope of Applications Dolg, Michael; Cao, Xiaoyan Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr2001383	journal	September 2011
Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters Fernando, Amendra; Weerawardene, K. L. Dimuthu M.; Karimova, Natalia V. Chemical Reviews, Vol. 115, Issue 12 https://doi.org/10.1021/cr500506r	journal	April 2015
The GW -Method for Quantum Chemistry Applications: Theory and Implementation van Setten, M. J.; Weigend, F.; Evers, F. Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300648t	journal	December 2012
Large Scale GW Calculations Govoni, Marco; Galli, Giulia Journal of Chemical Theory and Computation, Vol. 11, Issue 6 https://doi.org/10.1021/ct500958p	journal	May 2015
One-Electron Energies from the Two-Component GW Method Kühn, Michael; Weigend, Florian Journal of Chemical Theory and Computation, Vol. 11, Issue 3 https://doi.org/10.1021/ct501069b	journal	February 2015
Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties Stoumpos, Constantinos C.; Malliakas, Christos D.; Kanatzidis, Mercouri G. Inorganic Chemistry, Vol. 52, Issue 15, p. 9019-9038 https://doi.org/10.1021/ic401215x	journal	July 2013
Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells Kojima, Akihiro; Teshima, Kenjiro; Shirai, Yasuo Journal of the American Chemical Society, Vol. 131, Issue 17, p. 6050-6051 https://doi.org/10.1021/ja809598r	journal	May 2009
Density Functional Theory Modeling of PbSe Nanoclusters: Effect of Surface Passivation on Shape and Composition Argeri, Mario; Fraccarollo, Alberto; Grassi, Fabio The Journal of Physical Chemistry C, Vol. 115, Issue 23 https://doi.org/10.1021/jp201112x	journal	May 2011
First Principle Study of Capping Energies and Electronic States in Stoichiometric and Nonstoichiometric PbSe Nanoclusters Grassi, Fabio; Argeri, Mario; Marchese, Leonardo The Journal of Physical Chemistry C, Vol. 117, Issue 49 https://doi.org/10.1021/jp4102465	journal	November 2013
Electronic Properties of Nonstoichiometric PbSe Quantum Dots from First Principles Gai, Yanqin; Peng, Haowei; Li, Jingbo The Journal of Physical Chemistry C, Vol. 113, Issue 52 https://doi.org/10.1021/jp905868f	journal	December 2009
Morphological Transformations and Fusion of PbSe Nanocrystals Studied Using Atomistic Simulations Schapotschnikow, Philipp; van Huis, Marijn A.; Zandbergen, Henny W. Nano Letters, Vol. 10, Issue 10 https://doi.org/10.1021/nl101793b	journal	October 2010
Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin–Orbit Coupling and Octahedra Tilting Amat, Anna; Mosconi, Edoardo; Ronca, Enrico Nano Letters, Vol. 14, Issue 6 https://doi.org/10.1021/nl5012992	journal	May 2014
The Role of Shape on Electronic Structure and Charge Transport in Faceted PbSe Nanocrystals Kaushik, Ananth P.; Lukose, Binit; Clancy, Paulette ACS Nano, Vol. 8, Issue 3 https://doi.org/10.1021/nn405755n	journal	February 2014
Energetics of Polar and Nonpolar Facets of PbSe Nanocrystals from Theory and Experiment Fang, Changming; van Huis, Marijn A.; Vanmaekelbergh, Daniël ACS Nano, Vol. 4, Issue 1 https://doi.org/10.1021/nn9013406	journal	November 2009
Excitons versus free charges in organo-lead tri-halide perovskites D’Innocenzo, Valerio; Grancini, Giulia; Alcocer, Marcelo J. P. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4586	journal	April 2014
Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3 Motta, Carlo; El-Mellouhi, Fedwa; Kais, Sabre Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8026	journal	April 2015
Improved performance and stability in quantum dot solar cells through band alignment engineering Chuang, Chia-Hao M.; Brown, Patrick R.; Bulović, Vladimir Nature Materials, Vol. 13, Issue 8, p. 796-801 https://doi.org/10.1038/nmat3984	journal	May 2014
Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9% Kim, Hui-Seon; Lee, Chang-Ryul; Im, Jeong-Hyeok Scientific Reports, Vol. 2, Issue 1 https://doi.org/10.1038/srep00591	journal	August 2012
Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications Umari, Paolo; Mosconi, Edoardo; De Angelis, Filippo Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep04467	journal	March 2014
The nature of hydrogen-bonding interaction in the prototypic hybrid halide perovskite, tetragonal CH3NH3PbI3 Lee, June Ho; Lee, Jung-Hoon; Kong, Eui-Hyun Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep21687	journal	February 2016
Electronic and optical properties of mixed Sn–Pb organohalide perovskites: a first principles investigation Mosconi, Edoardo; Umari, Paolo; De Angelis, Filippo Journal of Materials Chemistry A, Vol. 3, Issue 17 https://doi.org/10.1039/C4TA06230B	journal	January 2015
Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications Baikie, Tom; Fang, Yanan; Kadro, Jeannette M. Journal of Materials Chemistry A, Vol. 1, Issue 18 https://doi.org/10.1039/c3ta10518k	journal	January 2013
Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules Umari, P.; Fabris, S. The Journal of Chemical Physics, Vol. 136, Issue 17 https://doi.org/10.1063/1.4705360	journal	May 2012
Rationale for mixing exact exchange with density functional approximations Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985 https://doi.org/10.1063/1.472933	journal	December 1996
On the spin separation of algebraic two-component relativistic Hamiltonians Li, Zhendong; Xiao, Yunlong; Liu, Wenjian The Journal of Chemical Physics, Vol. 137, Issue 15 https://doi.org/10.1063/1.4758987	journal	October 2012
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional Ernzerhof, Matthias; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 110, Issue 11 https://doi.org/10.1063/1.478401	journal	March 1999
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Ionization potentials of semiconductors from first-principles Jiang, Hong; Shen, Yu-Chen The Journal of Chemical Physics, Vol. 139, Issue 16 https://doi.org/10.1063/1.4826321	journal	October 2013
Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory Cheng, Lan; Gauss, Jürgen The Journal of Chemical Physics, Vol. 141, Issue 16 https://doi.org/10.1063/1.4897254	journal	October 2014
Exact two-component relativistic energy band theory and application Zhao, Rundong; Zhang, Yong; Xiao, Yunlong The Journal of Chemical Physics, Vol. 144, Issue 4 https://doi.org/10.1063/1.4940140	journal	January 2016
Ideas of relativistic quantum chemistry Liu, Wenjian Molecular Physics, Vol. 108, Issue 13 https://doi.org/10.1080/00268971003781571	journal	July 2010
The Use of Ranks to Avoid the Assumption of Normality Implicit in the Analysis of Variance Friedman, Milton Journal of the American Statistical Association, Vol. 32, Issue 200 https://doi.org/10.1080/01621459.1937.10503522	journal	December 1937
Constructing Confidence Sets Using Rank Statistics Bauer, David F. Journal of the American Statistical Association, Vol. 67, Issue 339 https://doi.org/10.1080/01621459.1972.10481279	journal	September 1972
A technique for relativistic spin-polarised calculations Koelling, D. D.; Harmon, B. N. Journal of Physics C: Solid State Physics, Vol. 10, Issue 16 https://doi.org/10.1088/0022-3719/10/16/019	journal	August 1977
A linearised relativistic augmented-plane-wave method utilising approximate pure spin basis functions MacDonald, A. H.; Picket, W. E.; Koelling, D. D. Journal of Physics C: Solid State Physics, Vol. 13, Issue 14 https://doi.org/10.1088/0022-3719/13/14/009	journal	May 1980
The GW method Aryasetiawan, F.; Gunnarsson, O. Reports on Progress in Physics, Vol. 61, Issue 3 https://doi.org/10.1088/0034-4885/61/3/002	journal	March 1998
A study of the electrical properties of HgS under high pressure Hao, Aimin; Gao, Chunxiao; Li, Ming Journal of Physics: Condensed Matter, Vol. 19, Issue 42 https://doi.org/10.1088/0953-8984/19/42/425222	journal	September 2007
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Generalized Hedin equations and σGσW approximation for quantum many-body systems with spin-dependent interactions Aryasetiawan, Ferdi; Biermann, Silke Journal of Physics: Condensed Matter, Vol. 21, Issue 6 https://doi.org/10.1088/0953-8984/21/6/064232	journal	January 2009
Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors Rinke, Patrick; Qteish, Abdallah; Neugebauer, Jörg New Journal of Physics, Vol. 7 https://doi.org/10.1088/1367-2630/7/1/126	journal	January 2005
An investigation of the false discovery rate and the misinterpretation of p -values Colquhoun, David Royal Society Open Science, Vol. 1, Issue 3 https://doi.org/10.1098/rsos.140216	journal	November 2014
Quantum Theory of the Dielectric Constant in Real Solids Adler, Stephen L. Physical Review, Vol. 126, Issue 2 https://doi.org/10.1103/PhysRev.126.413	journal	April 1962
Dielectric Constant with Local Field Effects Included Wiser, Nathan Physical Review, Vol. 129, Issue 1 https://doi.org/10.1103/PhysRev.129.62	journal	January 1963
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Electronic Polarizabilities of Ions from the Hartree-Fock Wave Functions Sternheimer, R. M. Physical Review, Vol. 96, Issue 4 https://doi.org/10.1103/PhysRev.96.951	journal	November 1954
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Relativistic norm-conserving pseudopotential Kleinman, Leonard Physical Review B, Vol. 21, Issue 6 https://doi.org/10.1103/PhysRevB.21.2630	journal	March 1980
Dielectric band structure of crystals: General properties and calculations for silicon Car, R.; Tosatti, E.; Baroni, S. Physical Review B, Vol. 24, Issue 2 https://doi.org/10.1103/PhysRevB.24.985	journal	July 1981
Relativistic norm-conserving pseudopotentials Bachelet, Giovanni B.; Schlüter, M. Physical Review B, Vol. 25, Issue 4 https://doi.org/10.1103/PhysRevB.25.2103	journal	February 1982
Spin-orbit splitting in semiconductors and insulators from the ab initio pseudopotential Hybertsen, Mark S.; Louie, Steven G. Physical Review B, Vol. 34, Issue 4 https://doi.org/10.1103/PhysRevB.34.2920	journal	August 1986
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies Hybertsen, Mark S.; Louie, Steven G. Physical Review B, Vol. 34, Issue 8, p. 5390-5413 https://doi.org/10.1103/PhysRevB.34.5390	journal	October 1986
Generalized plasmon-pole model and plasmon band structures of crystals Engel, G. E.; Farid, Behnam Physical Review B, Vol. 47, Issue 23 https://doi.org/10.1103/PhysRevB.47.15931	journal	June 1993
Periodic boundary conditions in ab initio calculations Makov, G.; Payne, M. C. Physical Review B, Vol. 51, Issue 7 https://doi.org/10.1103/PhysRevB.51.4014	journal	February 1995
Separable dual-space Gaussian pseudopotentials Goedecker, S.; Teter, M.; Hutter, J. Physical Review B, Vol. 54, Issue 3 https://doi.org/10.1103/PhysRevB.54.1703	journal	July 1996
Elimination of unoccupied-state summations in *ab initio* self-energy calculations for large supercells Reining, Lucia; Onida, Giovanni; Godby, R. W. Physical Review B, Vol. 56, Issue 8 https://doi.org/10.1103/PhysRevB.56.R4301	journal	August 1997
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn Hartwigsen, C.; Goedecker, S.; Hutter, J. Physical Review B, Vol. 58, Issue 7 https://doi.org/10.1103/PhysRevB.58.3641	journal	August 1998
Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentials Theurich, Gerhard; Hill, Nicola A. Physical Review B, Vol. 64, Issue 7 https://doi.org/10.1103/PhysRevB.64.073106	journal	July 2001
Quasiparticle band structure of ZnS and ZnSe Luo, Weidong; Ismail-Beigi, Sohrab; Cohen, Marvin L. Physical Review B, Vol. 66, Issue 19 https://doi.org/10.1103/PhysRevB.66.195215	journal	November 2002
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. Physical Review B, Vol. 67, Issue 15 https://doi.org/10.1103/PhysRevB.67.155208	journal	April 2003
Electronic structure of II B − VI semiconductors in the GW approximation Fleszar, A.; Hanke, W. Physical Review B, Vol. 71, Issue 4 https://doi.org/10.1103/PhysRevB.71.045207	journal	January 2005
Spin-orbit coupling with ultrasoft pseudopotentials: Application to Au and Pt Corso, Andrea Dal; Conte, Adriano Mosca Physical Review B, Vol. 71, Issue 11 https://doi.org/10.1103/PhysRevB.71.115106	journal	March 2005
Role of semicore states in the electronic structure of group-III nitrides: An exact-exchange study Qteish, A.; Al-Sharif, A. I.; Fuchs, M. Physical Review B, Vol. 72, Issue 15 https://doi.org/10.1103/PhysRevB.72.155317	journal	October 2005
Fully relativistic two-component-spinor approach in the ultrasoft-pseudopotential plane-wave method Oda, Tatsuki; Hosokawa, Akihiko Physical Review B, Vol. 72, Issue 22 https://doi.org/10.1103/PhysRevB.72.224428	journal	December 2005
Implementation and performance of the frequency-dependent G W method within the PAW framework Shishkin, M.; Kresse, G. Physical Review B, Vol. 74, Issue 3 https://doi.org/10.1103/PhysRevB.74.035101	journal	July 2006
Model GW band structure of InAs and GaAs in the wurtzite phase Zanolli, Z.; Fuchs, F.; Furthmüller, J. Physical Review B, Vol. 75, Issue 24 https://doi.org/10.1103/PhysRevB.75.245121	journal	June 2007
Efficient iterative method for calculations of dielectric matrices Wilson, Hugh F.; Gygi, François; Galli, Giulia Physical Review B, Vol. 78, Issue 11 https://doi.org/10.1103/PhysRevB.78.113303	journal	September 2008
Iterative calculations of dielectric eigenvalue spectra Wilson, Hugh F.; Lu, Deyu; Gygi, François Physical Review B, Vol. 79, Issue 24 https://doi.org/10.1103/PhysRevB.79.245106	journal	June 2009
Electronic, vibrational, and thermodynamic properties of metacinnabar β -HgS , HgSe, and HgTe Cardona, M.; Kremer, R. K.; Lauck, R. Physical Review B, Vol. 80, Issue 19 https://doi.org/10.1103/PhysRevB.80.195204	journal	November 2009
GW quasiparticle spectra from occupied states only Umari, P.; Stenuit, Geoffrey; Baroni, Stefano Physical Review B, Vol. 81, Issue 11 https://doi.org/10.1103/PhysRevB.81.115104	journal	March 2010
GW method with the self-consistent Sternheimer equation Giustino, Feliciano; Cohen, Marvin L.; Louie, Steven G. Physical Review B, Vol. 81, Issue 11 https://doi.org/10.1103/PhysRevB.81.115105	journal	March 2010
Optical spectra of ZnO in the far ultraviolet: First-principles calculations and ellipsometric measurements Gori, Paola; Rakel, Munise; Cobet, Christoph Physical Review B, Vol. 81, Issue 12 https://doi.org/10.1103/PhysRevB.81.125207	journal	March 2010
Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors Kim, Yoon-Suk; Marsman, Martijn; Kresse, Georg Physical Review B, Vol. 82, Issue 20 https://doi.org/10.1103/PhysRevB.82.205212	journal	November 2010
Auger recombination in Si and GaAs semiconductors: Ab initio results Govoni, Marco; Marri, Ivan; Ossicini, Stefano Physical Review B, Vol. 84, Issue 7 https://doi.org/10.1103/PhysRevB.84.075215	journal	August 2011
G W calculations including spin-orbit coupling: Application to Hg chalcogenides Sakuma, R.; Friedrich, C.; Miyake, T. Physical Review B, Vol. 84, Issue 8 https://doi.org/10.1103/PhysRevB.84.085144	journal	August 2011
Quasiparticle band structures of β -HgS, HgSe, and HgTe Svane, A.; Christensen, N. E.; Cardona, M. Physical Review B, Vol. 84, Issue 20 https://doi.org/10.1103/PhysRevB.84.205205	journal	November 2011
G 0 W 0 band gap of ZnO: Effects of plasmon-pole models Stankovski, M.; Antonius, G.; Waroquiers, D. Physical Review B, Vol. 84, Issue 24 https://doi.org/10.1103/PhysRevB.84.241201	journal	December 2011
Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory Nguyen, Huy-Viet; Pham, T. Anh; Rocca, Dario Physical Review B, Vol. 85, Issue 8 https://doi.org/10.1103/PhysRevB.85.081101	journal	February 2012
Electronic structure of Pu and Am metals by self-consistent relativistic G W method Kutepov, Andrey; Haule, Kristjan; Savrasov, Sergey Y. Physical Review B, Vol. 85, Issue 15 https://doi.org/10.1103/PhysRevB.85.155129	journal	April 2012
Band structure of gold from many-body perturbation theory Rangel, T.; Kecik, D.; Trevisanutto, P. E. Physical Review B, Vol. 86, Issue 12 https://doi.org/10.1103/PhysRevB.86.125125	journal	September 2012
Evidence for a direct band gap in the topological insulator Bi 2 Se 3 from theory and experiment Nechaev, I. A.; Hatch, R. C.; Bianchi, M. Physical Review B, Vol. 87, Issue 12 https://doi.org/10.1103/PhysRevB.87.121111	journal	March 2013
G W calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods Pham, T. Anh; Nguyen, Huy-Viet; Rocca, Dario Physical Review B, Vol. 87, Issue 15 https://doi.org/10.1103/PhysRevB.87.155148	journal	April 2013
Many-body effects on the Rashba-type spin splitting in bulk bismuth tellurohalides Rusinov, I. P.; Nechaev, I. A.; Eremeev, S. V. Physical Review B, Vol. 87, Issue 20 https://doi.org/10.1103/PhysRevB.87.205103	journal	May 2013
G W quasiparticle band structures of stibnite, antimonselite, bismuthinite, and guanajuatite Filip, Marina R.; Patrick, Christopher E.; Giustino, Feliciano Physical Review B, Vol. 87, Issue 20 https://doi.org/10.1103/PhysRevB.87.205125	journal	May 2013
G W study of topological insulators Bi 2 Se 3 , Bi 2 Te 3 , and Sb 2 Te 3 : Beyond the perturbative one-shot approach Aguilera, Irene; Friedrich, Christoph; Bihlmayer, Gustav Physical Review B, Vol. 88, Issue 4 https://doi.org/10.1103/PhysRevB.88.045206	journal	July 2013
Effect of spin-orbit interaction on the optical spectra of single-layer, double-layer, and bulk MoS 2 Molina-Sánchez, Alejandro; Sangalli, Davide; Hummer, Kerstin Physical Review B, Vol. 88, Issue 4 https://doi.org/10.1103/PhysRevB.88.045412	journal	July 2013
Optimized norm-conserving Vanderbilt pseudopotentials Hamann, D. R. Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.085117	journal	August 2013
Spin-orbit coupling in quasiparticle studies of topological insulators Aguilera, Irene; Friedrich, Christoph; Blügel, Stefan Physical Review B, Vol. 88, Issue 16 https://doi.org/10.1103/PhysRevB.88.165136	journal	October 2013
G W quasiparticle calculations with spin-orbit coupling for the light actinides Ahmed, Towfiq; Albers, R. C.; Balatsky, A. V. Physical Review B, Vol. 89, Issue 3 https://doi.org/10.1103/PhysRevB.89.035104	journal	January 2014
Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers Brivio, Federico; Butler, Keith T.; Walsh, Aron Physical Review B, Vol. 89, Issue 15 https://doi.org/10.1103/PhysRevB.89.155204	journal	April 2014
Self-consistent hybrid functional for condensed systems Skone, Jonathan H.; Govoni, Marco; Galli, Giulia Physical Review B, Vol. 89, Issue 19 https://doi.org/10.1103/PhysRevB.89.195112	journal	May 2014
Bulk band structure of Bi 2 Te 3 Michiardi, Matteo; Aguilera, Irene; Bianchi, Marco Physical Review B, Vol. 90, Issue 7 https://doi.org/10.1103/PhysRevB.90.075105	journal	August 2014
Predictive G W calculations using plane waves and pseudopotentials Klimeš, Jiří; Kaltak, Merzuk; Kresse, Georg Physical Review B, Vol. 90, Issue 7 https://doi.org/10.1103/PhysRevB.90.075125	journal	August 2014
Band alignment of semiconductors from density-functional theory and many-body perturbation theory Hinuma, Yoyo; Grüneis, Andreas; Kresse, Georg Physical Review B, Vol. 90, Issue 15 https://doi.org/10.1103/PhysRevB.90.155405	journal	October 2014
G W quasiparticle band gap of the hybrid organic-inorganic perovskite CH 3 NH 3 PbI 3 : Effect of spin-orbit interaction, semicore electrons, and self-consistency Filip, Marina R.; Giustino, Feliciano Physical Review B, Vol. 90, Issue 24 https://doi.org/10.1103/PhysRevB.90.245145	journal	December 2014
Electronic phase transitions of bismuth under strain from relativistic self-consistent G W calculations Aguilera, Irene; Friedrich, Christoph; Blügel, Stefan Physical Review B, Vol. 91, Issue 12 https://doi.org/10.1103/PhysRevB.91.125129	journal	March 2015
Two-dimensional topological phases and electronic spectrum of Bi 2 Se 3 thin films from G W calculations Förster, Tobias; Krüger, Peter; Rohlfing, Michael Physical Review B, Vol. 92, Issue 20 https://doi.org/10.1103/PhysRevB.92.201404	journal	November 2015
Quasiparticle band gap of organic-inorganic hybrid perovskites: Crystal structure, spin-orbit coupling, and self-energy effects Gao, Weiwei; Gao, Xiang; Abtew, Tesfaye A. Physical Review B, Vol. 93, Issue 8 https://doi.org/10.1103/PhysRevB.93.085202	journal	February 2016
Nonempirical range-separated hybrid functionals for solids and molecules Skone, Jonathan H.; Govoni, Marco; Galli, Giulia Physical Review B, Vol. 93, Issue 23 https://doi.org/10.1103/PhysRevB.93.235106	journal	June 2016
Generalized Hedin’s Equations for Quantum Many-Body Systems with Spin-Dependent Interactions Aryasetiawan, F.; Biermann, S. Physical Review Letters, Vol. 100, Issue 11 https://doi.org/10.1103/PhysRevLett.100.116402	journal	March 2008
Band Offsets at the Si / SiO 2 Interface from Many-Body Perturbation Theory Shaltaf, R.; Rignanese, G. -M.; Gonze, X. Physical Review Letters, Vol. 100, Issue 18 https://doi.org/10.1103/PhysRevLett.100.186401	journal	May 2008
First-Principles Calculations of Quasiparticle Excitations of Open-Shell Condensed Matter Systems Lischner, Johannes; Deslippe, Jack; Jain, Manish Physical Review Letters, Vol. 109, Issue 3 https://doi.org/10.1103/PhysRevLett.109.036406	journal	July 2012
Impact of Stoichiometry on the Electronic Structure of PbS Quantum Dots Kim, Donghun; Kim, Dong-Ho; Lee, Joo-Hyoung Physical Review Letters, Vol. 110, Issue 19 https://doi.org/10.1103/PhysRevLett.110.196802	journal	May 2013
Ionization Potentials of Solids: The Importance of Vertex Corrections Grüneis, Andreas; Kresse, Georg; Hinuma, Yoyo Physical Review Letters, Vol. 112, Issue 9 https://doi.org/10.1103/PhysRevLett.112.096401	journal	March 2014
Efficacious Form for Model Pseudopotentials Kleinman, Leonard; Bylander, D. M. Physical Review Letters, Vol. 48, Issue 20 https://doi.org/10.1103/PhysRevLett.48.1425	journal	May 1982
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators Hybertsen, Mark S.; Louie, Steven G. Physical Review Letters, Vol. 55, Issue 13 https://doi.org/10.1103/PhysRevLett.55.1418	journal	September 1985
Metal-insulator transition in Kohn-Sham theory and quasiparticle theory Godby, R. W.; Needs, R. J. Physical Review Letters, Vol. 62, Issue 10 https://doi.org/10.1103/PhysRevLett.62.1169	journal	March 1989
Quasiparticle Band Structure of CdS Rohlfing, Michael; Krüger, Peter; Pollmann, Johannes Physical Review Letters, Vol. 75, Issue 19 https://doi.org/10.1103/PhysRevLett.75.3489	journal	November 1995
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Fully Unconstrained Approach to Noncollinear Magnetism: Application to Small Fe Clusters Oda, Tatsuki; Pasquarello, Alfredo; Car, Roberto Physical Review Letters, Vol. 80, Issue 16 https://doi.org/10.1103/PhysRevLett.80.3622	journal	April 1998
Quasiparticle Electronic Structure of Copper in the GW Approximation Marini, Andrea; Onida, Giovanni; Del Sole, Rodolfo Physical Review Letters, Vol. 88, Issue 1 https://doi.org/10.1103/PhysRevLett.88.016403	journal	December 2001
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
Electronic excitations: density-functional versus many-body Green’s-function approaches Onida, Giovanni; Reining, Lucia; Rubio, Angel Reviews of Modern Physics, Vol. 74, Issue 2 https://doi.org/10.1103/RevModPhys.74.601	journal	June 2002
Orbital-dependent density functionals: Theory and applications Kümmel, Stephan; Kronik, Leeor Reviews of Modern Physics, Vol. 80, Issue 1 https://doi.org/10.1103/RevModPhys.80.3	journal	January 2008
Colloquium: Topological insulators Hasan, M. Z.; Kane, C. L. Reviews of Modern Physics, Vol. 82, Issue 4, p. 3045-3067 https://doi.org/10.1103/RevModPhys.82.3045	journal	November 2010
First-principles calculations for point defects in solids Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann Reviews of Modern Physics, Vol. 86, Issue 1 https://doi.org/10.1103/RevModPhys.86.253	journal	March 2014
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Interface engineering of highly efficient perovskite solar cells Zhou, H.; Chen, Q.; Li, G. Science, Vol. 345, Issue 6196 https://doi.org/10.1126/science.1254050	journal	July 2014
Approximate relativistic corrections to atomic radial wave functions* Cowan, Robert D.; Griffin, Donald C. Journal of the Optical Society of America, Vol. 66, Issue 10 https://doi.org/10.1364/JOSA.66.001010	journal	January 1976
Adjusted P-Values for Simultaneous Inference Wright, S. Paul Biometrics, Vol. 48, Issue 4 https://doi.org/10.2307/2532694	journal	December 1992
Individual Comparisons by Ranking Methods Wilcoxon, Frank Biometrics Bulletin, Vol. 1, Issue 6 https://doi.org/10.2307/3001968	journal	December 1945
Near-band-edge optical responses of solution-processed organic–inorganic hybrid perovskite CH ₃ NH ₃ PbI ₃ on mesoporous TiO ₂ electrodes Yamada, Yasuhiro; Nakamura, Toru; Endo, Masaru Applied Physics Express, Vol. 7, Issue 3 https://doi.org/10.7567/APEX.7.032302	journal	February 2014

Similar Records

Challenges with relativistic GW calculations in solids and molecules

Journal Article · Tue Nov 05 19:00:00 EST 2024 · Faraday Discussions · OSTI ID:2426704

Self-consistent treatment of spin-orbit coupling in solids using relativistic fully separable ab initio pseudopotentials

Journal Article · Wed Aug 15 00:00:00 EDT 2001 · Physical Review B · OSTI ID:40230866

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

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

Citation Formats

References (143)

Similar Records

Related Subjects