Spinor $GW$ Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Barker, Bradford A.; Deslippe, Jack; Lischner, Johannes; Jain, Manish; Yazyev, Oleg V.; Strubbe, David A.; Louie, Steven G.

doi:10.1103/physrevb.106.115127

Spinor $GW$ Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Journal Article · Thu Sep 15 00:00:00 EDT 2022 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.106.115127· OSTI ID:1959334

^[1]; Deslippe, Jack ^[2]; Lischner, Johannes ^[3]; Jain, Manish ^[4]; Yazyev, Oleg V. ^[5]; ^[6]; Louie, Steven G. ^[7]

University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); University of California, Merced, CA (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Imperial College, London (United Kingdom)
Indian Institute of Science, Bangalore (India)
Ecole Polytechnique Federale Lausanne (EPFL) (Switzerland)
University of California, Merced, CA (United States)
University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density-functional theory. However, accurate treatment of materials with strong spin-orbit coupling (such as many topological materials of recent interest, and thermoelectrics) often requires a nonperturbative approach using spinor wave functions in the Kohn-Sham equation and GW/BSE. Such calculations have only recently become available, in particular for the BSE. Here, we have implemented this approach in the plane-wave pseudopotential GW/BSE code BerkeleyGW, which is highly parallelized and widely used in the electronic-structure community. We present reference results for quasiparticle band structures and optical absorption spectra of solids with different strengths of spin-orbit coupling, including Si, Ge, GaAs, GaSb, CdSe, Au, and Bi₂Se₃. The calculated quasiparticle band gaps of these systems are found to agree with experiment to within a few tens of meV. SOC splittings are found to be generally in better agreement with experiment, including quasiparticle corrections to band energies. The absorption spectrum of GaAs is not significantly impacted by the inclusion of spin-orbit coupling due to its relatively small value (0.2 eV) in the Λ direction, while the absorption spectrum of GaSb calculated with the spinor GW/BSE captures the large spin-orbit splitting of peaks in the spectrum. For the prototypical topological insulator Bi₂Se₃, we find a drastic change in the low-energy band structure compared to that of DFT, with the spinorial treatment of the GW approximation correctly capturing the parabolic nature of the valence and conduction bands after including off-diagonal self-energy matrix elements. We present the detailed methodology, approach to spatial symmetries for spinors, comparison against other codes, and performance compared to spinless GW/BSE calculations and perturbative approaches to SOC. This work aims to spur further development of spinor GW/BSE methodology in excited-state research software and enables a more accurate and detailed exploration of electronic and optical properties of materials containing elements with large atomic numbers.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Univ. of California, Merced, CA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-05CH11231; SC0019053

OSTI ID:: 1959334

Alternate ID(s):: OSTI ID: 2350882
OSTI ID: 1887614

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 11 Vol. 106; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (133)

Band Engineering of Thermoelectric Materials Pei, Yanzhong; Wang, Heng; Snyder, G. J. Advanced Materials, Vol. 24, Issue 46 https://doi.org/10.1002/adma.201202919	journal	October 2012
Bismuth Based Hybrid Perovskites A ₃ Bi ₂ I ₉ (A: Methylammonium or Cesium) for Solar Cell Application Park, Byung-Wook; Philippe, Bertrand; Zhang, Xiaoliang Advanced Materials, Vol. 27, Issue 43 https://doi.org/10.1002/adma.201501978	journal	September 2015
New and Old Concepts in Thermoelectric Materials Sootsman, Joseph R.; Chung, Duck Young; Kanatzidis, Mercouri G. Angewandte Chemie International Edition, Vol. 48, Issue 46, p. 8616-8639 https://doi.org/10.1002/anie.200900598	journal	November 2009
Fundamentals of Semiconductors Yu, Peter Y.; Cardona, Manuel Graduate Texts in Physics https://doi.org/10.1007/978-3-642-00710-1	book	January 2010
Semiconductors: Data Handbook Madelung, Otfried https://doi.org/10.1007/978-3-642-18865-7	book	January 2004
Piezo-optical constants of gold Szczepanek, Paul; Glosser, R. Solid State Communications, Vol. 15, Issue 8 https://doi.org/10.1016/0038-1098(74)91395-7	journal	October 1974
Piezooptical response associated with the interconduction band transitions in the noble metals Chen, An-Ban; Segall, B. Solid State Communications, Vol. 18, Issue 1 https://doi.org/10.1016/0038-1098(76)91421-6	journal	January 1976
Unoccupied band critical point energies of noble metals determined with Bremsstrahlung isochromat spectroscopy Marel, D. v. d.; Sawatzky, G. A.; Zeller, R. Solid State Communications, Vol. 50, Issue 1 https://doi.org/10.1016/0038-1098(84)90057-7	journal	April 1984
Effects of Electron-Electron and Electron-Phonon Interactions on the One-Electron States of Solids Hedin, Lars; Lundqvist, Stig Solid State Physics https://doi.org/10.1016/S0081-1947(08)60615-3	book	January 1970
A review of thermoelectric cooling: Materials, modeling and applications Zhao, Dongliang; Tan, Gang Applied Thermal Engineering, Vol. 66, Issue 1-2 https://doi.org/10.1016/j.applthermaleng.2014.01.074	journal	May 2014
yambo: An ab initio tool for excited state calculations Marini, Andrea; Hogan, Conor; Grüning, Myrta Computer Physics Communications, Vol. 180, Issue 8 https://doi.org/10.1016/j.cpc.2009.02.003	journal	August 2009
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A. Computer Physics Communications, Vol. 183, Issue 6 https://doi.org/10.1016/j.cpc.2011.12.006	journal	June 2012
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
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table van Setten, M. J.; Giantomassi, M.; Bousquet, E. Computer Physics Communications, Vol. 226 https://doi.org/10.1016/j.cpc.2018.01.012	journal	May 2018
Large-scale GW calculations on pre-exascale HPC systems Del Ben, Mauro; da Jornada, Felipe H.; Canning, Andrew Computer Physics Communications, Vol. 235 https://doi.org/10.1016/j.cpc.2018.09.003	journal	February 2019
Reproducibility in G 0 W 0 calculations for solids Rangel, Tonatiuh; Del Ben, Mauro; Varsano, Daniele Computer Physics Communications, Vol. 255 https://doi.org/10.1016/j.cpc.2020.107242	journal	October 2020
Structure preserving parallel algorithms for solving the Bethe–Salpeter eigenvalue problem Shao, Meiyue; da Jornada, Felipe H.; Yang, Chao Linear Algebra and its Applications, Vol. 488 https://doi.org/10.1016/j.laa.2015.09.036	journal	January 2016
First-principles many-body comparative study of Bi 2 Se 3 crystal: A promising candidate for broadband photodetector Lawal, Abdullahi; Shaari, A.; Ahmed, R. Physics Letters A, Vol. 381, Issue 35 https://doi.org/10.1016/j.physleta.2017.07.023	journal	September 2017
Electron–phonon interaction in tetrahedral semiconductors Cardona, Manuel Solid State Communications, Vol. 133, Issue 1 https://doi.org/10.1016/j.ssc.2004.10.028	journal	January 2005
Quantum Theory of Materials Kaxiras, Efthimios; Joannopoulos, John D. https://doi.org/10.1017/9781139030809	journal	December 2018
Fundamentals of Condensed Matter Physics Cohen, Marvin L.; Louie, Steven G. https://doi.org/10.1017/CBO9781139031783	book	January 2019
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
Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids Scherpelz, Peter; Govoni, Marco; Hamada, Ikutaro Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00114	journal	July 2016
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
A New Thermoelectric Material: CsBi ₄ Te ₆ Chung, Duck-Young; Hogan, Tim P.; Rocci-Lane, Melissa Journal of the American Chemical Society, Vol. 126, Issue 20 https://doi.org/10.1021/ja039885f	journal	May 2004
The birth of topological insulators Moore, Joel E. Nature, Vol. 464, Issue 7286 https://doi.org/10.1038/nature08916	journal	March 2010
Solvent engineering for high-performance inorganic–organic hybrid perovskite solar cells Jeon, Nam Joong; Noh, Jun Hong; Kim, Young Chan Nature Materials, Vol. 13, Issue 9, p. 897-903 https://doi.org/10.1038/nmat4014	journal	July 2014
Topological insulators in Bi₂Se₃, Bi₂Te₃ and Sb₂Te₃ with a single Dirac cone on the surface Zhang, Haijun; Liu, Chao-Xing; Qi, Xiao-Liang Nature Physics, Vol. 5, Issue 6, p. 438-442 https://doi.org/10.1038/nphys1270	journal	May 2009
Experimental realization of a topological crystalline insulator in SnTe Tanaka, Y.; Ren, Zhi; Sato, T. Nature Physics, Vol. 8, Issue 11 https://doi.org/10.1038/nphys2442	journal	September 2012
Inversion symmetry and bulk Rashba effect in methylammonium lead iodide perovskite single crystals Frohna, Kyle; Deshpande, Tejas; Harter, John Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04212-w	journal	May 2018
Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies Nabok, Dmitrii; Blügel, Stefan; Friedrich, Christoph npj Computational Materials, Vol. 7, Issue 1 https://doi.org/10.1038/s41524-021-00649-8	journal	November 2021
Unsupervised word embeddings capture latent knowledge from materials science literature Tshitoyan, Vahe; Dagdelen, John; Weston, Leigh Nature, Vol. 571, Issue 7763 https://doi.org/10.1038/s41586-019-1335-8	journal	July 2019
BiCuSeO oxyselenides: new promising thermoelectric materials Zhao, Li-Dong; He, Jiaqing; Berardan, David Energy Environ. Sci., Vol. 7, Issue 9 https://doi.org/10.1039/C4EE00997E	journal	January 2014
The role of relativity in the optical response of gold within the time-dependent current-density-functional theory Romaniello, P.; de Boeij, P. L. The Journal of Chemical Physics, Vol. 122, Issue 16 https://doi.org/10.1063/1.1884985	journal	April 2005
A comparative density functional study of the high-pressure phases of solid ZnX, CdX, and HgX (X = S, Se, and Te): Trends and relativistic effects Biering, S.; Schwerdtfeger, P. The Journal of Chemical Physics, Vol. 137, Issue 3 https://doi.org/10.1063/1.4730300	journal	July 2012
An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation Rangel, Tonatiuh; Hamed, Samia M.; Bruneval, Fabien The Journal of Chemical Physics, Vol. 146, Issue 19 https://doi.org/10.1063/1.4983126	journal	May 2017
Ionized, electron-attached, and excited states of molecular systems with spin–orbit coupling: Two-component GW and Bethe–Salpeter implementations Holzer, Christof; Klopper, Wim The Journal of Chemical Physics, Vol. 150, Issue 20 https://doi.org/10.1063/1.5094244	journal	May 2019
Inhomogeneous relativistic electron gas Rajagopal, A. K. Journal of Physics C: Solid State Physics, Vol. 11, Issue 24 https://doi.org/10.1088/0022-3719/11/24/002	journal	December 1978
A relativistic density functional formalism MacDonald, A. H.; Vosko, S. H. Journal of Physics C: Solid State Physics, Vol. 12, Issue 15 https://doi.org/10.1088/0022-3719/12/15/007	journal	August 1979
Local-pseudopotential calculation for optical properties and photoemission valence-band spectrum of silicon Masovic, D. R.; Vukajlovic, F. R.; Zekovic, S. Journal of Physics C: Solid State Physics, Vol. 16, Issue 35 https://doi.org/10.1088/0022-3719/16/35/007	journal	December 1983
Materials for thermoelectric energy conversion Wood, C Reports on Progress in Physics, Vol. 51, Issue 4, p. 459-539 https://doi.org/10.1088/0034-4885/51/4/001	journal	April 1988
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
Quasiparticle semiconductor band structures including spin–orbit interactions Malone, Brad D.; Cohen, Marvin L. Journal of Physics: Condensed Matter, Vol. 25, Issue 10 https://doi.org/10.1088/0953-8984/25/10/105503	journal	February 2013
Many-body perturbation theory calculations using the yambo code Sangalli, D.; Ferretti, A.; Miranda, H. Journal of Physics: Condensed Matter, Vol. 31, Issue 32 https://doi.org/10.1088/1361-648X/ab15d0	journal	May 2019
Fe dopants and surface adatoms versus nontrivial topology of single-crystalline Bi₂Se₃ Chrobak, M.; Maćkosz, K.; Jurczyszyn, M. New Journal of Physics, Vol. 22, Issue 6 https://doi.org/10.1088/1367-2630/ab890d	journal	June 2020
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
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
Valley selectivity induced by magnetic adsorbates: Triplet oxygen on monolayer MoS2 Deilmann, Thorsten Physical Review B, Vol. 101, Issue 8 https://doi.org/10.1103/PhysRevB.101.085130	journal	February 2020
Spinorial formulation of the GW -BSE equations and spin properties of excitons in two-dimensional transition metal dichalcogenides Marsili, Margherita; Molina-Sánchez, Alejandro; Palummo, Maurizia Physical Review B, Vol. 103, Issue 15 https://doi.org/10.1103/PhysRevB.103.155152	journal	April 2021
Fe(001) angle-resolved photoemission and intrinsic anomalous Hall conductivity in Fe seen by different ab initio approaches: LDA and GGA versus GW Młyńczak, E.; Aguilera, I.; Gospodarič, P. Physical Review B, Vol. 105, Issue 11 https://doi.org/10.1103/PhysRevB.105.115135	journal	March 2022
Experimental study of quantum size effects in thin metal films by electron tunneling Jaklevic, R. C.; Lambe, John Physical Review B, Vol. 12, Issue 10 https://doi.org/10.1103/PhysRevB.12.4146	journal	November 1975
Electron-electron interaction in simple metals Kukkonen, Carl A.; Overhauser, A. W. Physical Review B, Vol. 20, Issue 2 https://doi.org/10.1103/PhysRevB.20.550	journal	July 1979
Angle-resolved photoemission determination of Λ -line valence bands in Pt and Au using synchrotron radiation Mills, K. A.; Davis, R. F.; Kevan, S. D. Physical Review B, Vol. 22, Issue 2 https://doi.org/10.1103/PhysRevB.22.581	journal	July 1980
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
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
Band signatures in the low-energy-electron reflectance spectra of fcc metals Jaklevic, R. C.; Davis, L. C. Physical Review B, Vol. 26, Issue 10 https://doi.org/10.1103/PhysRevB.26.5391	journal	November 1982
Comparison of fully relativistic energy bands and cohesive energies ofMoSi2andWSi2 Bhattacharyya, Bijan K.; Bylander, D. M.; Kleinman, Leonard Physical Review B, Vol. 32, Issue 12 https://doi.org/10.1103/PhysRevB.32.7973	journal	December 1985
Plasmon-pole and paramagnon-pole model of an electron liquid Zhu, Xiaodong; Overhauser, A. W. Physical Review B, Vol. 33, Issue 2 https://doi.org/10.1103/PhysRevB.33.925	journal	January 1986
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
Electronic structure of gold: An angle-resolved photoemission study along theΛline Courths, R.; Zimmer, H. -G.; Goldmann, A. Physical Review B, Vol. 34, Issue 6 https://doi.org/10.1103/PhysRevB.34.3577	journal	September 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
Interband critical points of GaAs and their temperature dependence Lautenschlager, P.; Garriga, M.; Logothetidis, S. Physical Review B, Vol. 35, Issue 17 https://doi.org/10.1103/PhysRevB.35.9174	journal	June 1987
Self-energy operators and exchange-correlation potentials in semiconductors Godby, R. W.; Schlüter, M.; Sham, L. J. Physical Review B, Vol. 37, Issue 17 https://doi.org/10.1103/PhysRevB.37.10159	journal	June 1988
Relativistic band structure and spin-orbit splitting of zinc-blende-type semiconductors Cardona, M.; Christensen, N. E.; Fasol, G. Physical Review B, Vol. 38, Issue 3 https://doi.org/10.1103/PhysRevB.38.1806	journal	July 1988
Generalized norm-conserving pseudopotentials Hamann, D. R. Physical Review B, Vol. 40, Issue 5 https://doi.org/10.1103/PhysRevB.40.2980	journal	August 1989
Evaluation of quasiparticle energies for semiconductors without inversion symmetry Zhang, S. B.; Tománek, D.; Cohen, Marvin L. Physical Review B, Vol. 40, Issue 5 https://doi.org/10.1103/PhysRevB.40.3162	journal	August 1989
Temperature dependence of the dielectric function and the interband critical-point parameters of GaSb Zollner, Stefan; Garriga, Miquel; Humlek, Josef Physical Review B, Vol. 43, Issue 5 https://doi.org/10.1103/PhysRevB.43.4349	journal	February 1991
First-principles calculations of spin-orbit splittings in solids using nonlocal separable pseudopotentials Hemstreet, L. A.; Fong, C. Y.; Nelson, J. S. Physical Review B, Vol. 47, Issue 8 https://doi.org/10.1103/PhysRevB.47.4238	journal	February 1993
Improved tetrahedron method for Brillouin-zone integrations Blöchl, Peter E.; Jepsen, O.; Andersen, O. K. Physical Review B, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevB.49.16223	journal	June 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Optical Constants of the Noble Metals Johnson, P. B.; Christy, R. W. Physical Review B, Vol. 6, Issue 12, p. 4370-4379 https://doi.org/10.1103/PhysRevB.6.4370	journal	December 1972
Spin-wave excitation spectra of nickel and iron Karlsson, K.; Aryasetiawan, F. Physical Review B, Vol. 62, Issue 5 https://doi.org/10.1103/PhysRevB.62.3006	journal	August 2000
Electron-hole excitations and optical spectra from first principles Rohlfing, Michael; Louie, Steven G. Physical Review B, Vol. 62, Issue 8 https://doi.org/10.1103/PhysRevB.62.4927	journal	August 2000
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
GW study of the metal-insulator transition of bcc hydrogen Li, Je-Luen; Rignanese, G. -M.; Chang, Eric K. Physical Review B, Vol. 66, Issue 3 https://doi.org/10.1103/PhysRevB.66.035102	journal	July 2002
Effect of semicore orbitals on the electronic band gaps of Si, Ge, and GaAs within the GW approximation Tiago, Murilo L.; Ismail-Beigi, Sohrab; Louie, Steven G. Physical Review B, Vol. 69, Issue 12 https://doi.org/10.1103/PhysRevB.69.125212	journal	March 2004
Quasiparticle energy bands of NiO in the G W approximation Li, Je-Luen; Rignanese, G. -M.; Louie, Steven G. Physical Review B, Vol. 71, Issue 19 https://doi.org/10.1103/PhysRevB.71.193102	journal	May 2005
Quasiparticle self-consistent G W method: A basis for the independent-particle approximation Kotani, Takao; van Schilfgaarde, Mark; Faleev, Sergey V. Physical Review B, Vol. 76, Issue 16 https://doi.org/10.1103/PhysRevB.76.165106	journal	October 2007
Wannier-function approach to spin excitations in solids Şaşıoğlu, Ersoy; Schindlmayr, Arno; Friedrich, Christoph Physical Review B, Vol. 81, Issue 5 https://doi.org/10.1103/PhysRevB.81.054434	journal	February 2010
Efficient implementation of the G W approximation within the all-electron FLAPW method Friedrich, Christoph; Blügel, Stefan; Schindlmayr, Arno Physical Review B, Vol. 81, Issue 12 https://doi.org/10.1103/PhysRevB.81.125102	journal	March 2010
Quasiparticle electronic structure of bismuth telluride in the G W approximation Kioupakis, Emmanouil; Tiago, Murilo L.; Louie, Steven G. Physical Review B, Vol. 82, Issue 24 https://doi.org/10.1103/PhysRevB.82.245203	journal	December 2010
Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridates Wan, Xiangang; Turner, Ari M.; Vishwanath, Ashvin Physical Review B, Vol. 83, Issue 20 https://doi.org/10.1103/PhysRevB.83.205101	journal	May 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 effects in the bulk and surface-state bands of Bi 2 Se 3 and Bi 2 Te 3 topological insulators Yazyev, Oleg V.; Kioupakis, Emmanouil; Moore, Joel E. Physical Review B, Vol. 85, Issue 16 https://doi.org/10.1103/PhysRevB.85.161101	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
Noncollinear density functional theory having proper invariance and local torque properties Bulik, Ireneusz W.; Scalmani, Giovanni; Frisch, Michael J. Physical Review B, Vol. 87, Issue 3 https://doi.org/10.1103/PhysRevB.87.035117	journal	January 2013
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
Coulomb-hole summations and energies for G W calculations with limited number of empty orbitals: A modified static remainder approach Deslippe, Jack; Samsonidze, Georgy; Jain, Manish Physical Review B, Vol. 87, Issue 16 https://doi.org/10.1103/PhysRevB.87.165124	journal	April 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
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
Role of the plasmon-pole model in the G W approximation Larson, Paul; Dvorak, Marc; Wu, Zhigang Physical Review B, Vol. 88, Issue 12 https://doi.org/10.1103/PhysRevB.88.125205	journal	September 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
Effect of spin fluctuations on quasiparticle excitations: First-principles theory and application to sodium and lithium Lischner, Johannes; Bazhirov, Timur; MacDonald, Allan H. Physical Review B, Vol. 89, Issue 8 https://doi.org/10.1103/PhysRevB.89.081108	journal	February 2014
Theoretical model for Rashba spin-orbit interaction in d electrons Shanavas, K. V.; Popović, Z. S.; Satpathy, S. Physical Review B, Vol. 90, Issue 16 https://doi.org/10.1103/PhysRevB.90.165108	journal	October 2014
Accurate band gaps of extended systems via efficient vertex corrections in G W Chen, Wei; Pasquarello, Alfredo Physical Review B, Vol. 92, Issue 4 https://doi.org/10.1103/PhysRevB.92.041115	journal	July 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
Ab initio electronic relaxation times and transport in noble metals Mustafa, Jamal I.; Bernardi, Marco; Neaton, Jeffrey B. Physical Review B, Vol. 94, Issue 15 https://doi.org/10.1103/PhysRevB.94.155105	journal	October 2016
Nonuniform sampling schemes of the Brillouin zone for many-electron perturbation-theory calculations in reduced dimensionality da Jornada, Felipe H.; Qiu, Diana Y.; Louie, Steven G. Physical Review B, Vol. 95, Issue 3 https://doi.org/10.1103/PhysRevB.95.035109	journal	January 2017
Static subspace approximation for the evaluation of G 0 W 0 quasiparticle energies within a sum-over-bands approach Del Ben, Mauro; da Jornada, Felipe H.; Antonius, Gabriel Physical Review B, Vol. 99, Issue 12 https://doi.org/10.1103/PhysRevB.99.125128	journal	March 2019
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
Surface Scattering via Bulk Continuum States in the 3D Topological Insulator Bi 2 Se 3 Kim, Sunghun; Ye, M.; Kuroda, K. Physical Review Letters, Vol. 107, Issue 5 https://doi.org/10.1103/PhysRevLett.107.056803	journal	July 2011
Weyl Semimetal in a Topological Insulator Multilayer Burkov, A. A.; Balents, Leon Physical Review Letters, Vol. 107, Issue 12 https://doi.org/10.1103/PhysRevLett.107.127205	journal	September 2011
Optical Spectrum of MoS 2 : Many-Body Effects and Diversity of Exciton States Qiu, Diana Y.; da Jornada, Felipe H.; Louie, Steven G. Physical Review Letters, Vol. 111, Issue 21 https://doi.org/10.1103/PhysRevLett.111.216805	journal	November 2013
Magneto-Optics of Massive Dirac Fermions in Bulk Bi 2 Se 3 Orlita, M.; Piot, B. A.; Martinez, G. Physical Review Letters, Vol. 114, Issue 18 https://doi.org/10.1103/PhysRevLett.114.186401	journal	May 2015
Model for a Quantum Hall Effect without Landau Levels: Condensed-Matter Realization of the "Parity Anomaly" Haldane, F. D. M. Physical Review Letters, Vol. 61, Issue 18 https://doi.org/10.1103/PhysRevLett.61.2015	journal	October 1988
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
Electronic Structure of NiO in the GW Approximation Aryasetiawan, F.; Gunnarsson, O. Physical Review Letters, Vol. 74, Issue 16 https://doi.org/10.1103/PhysRevLett.74.3221	journal	April 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
Spin-Hall Insulator Murakami, Shuichi; Nagaosa, Naoto; Zhang, Shou-Cheng Physical Review Letters, Vol. 93, Issue 15 https://doi.org/10.1103/PhysRevLett.93.156804	journal	October 2004
Quantum Spin Hall Effect in Graphene Kane, C. L.; Mele, E. J. Physical Review Letters, Vol. 95, Issue 22 https://doi.org/10.1103/PhysRevLett.95.226801	journal	November 2005
Quasiparticle Self-Consistent G W Theory van Schilfgaarde, M.; Kotani, Takao; Faleev, S. Physical Review Letters, Vol. 96, Issue 22 https://doi.org/10.1103/PhysRevLett.96.226402	journal	June 2006
Topological Insulators in Three Dimensions Fu, Liang; Kane, C. L.; Mele, E. J. Physical Review Letters, Vol. 98, Issue 10, Article No. 106803 https://doi.org/10.1103/PhysRevLett.98.106803	journal	March 2007
Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections Shishkin, M.; Marsman, M.; Kresse, G. Physical Review Letters, Vol. 99, Issue 24 https://doi.org/10.1103/PhysRevLett.99.246403	journal	December 2007
Weyl Semimetal Phase in Noncentrosymmetric Transition-Metal Monophosphides Weng, Hongming; Fang, Chen; Fang, Zhong Physical Review X, Vol. 5, Issue 1 https://doi.org/10.1103/PhysRevX.5.011029	journal	March 2015
Experimental Discovery of Weyl Semimetal TaAs Lv, B. Q.; Weng, H. M.; Fu, B. B. Physical Review X, Vol. 5, Issue 3 https://doi.org/10.1103/PhysRevX.5.031013	journal	July 2015
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
Isotope effects on the optical spectra of semiconductors Cardona, Manuel; Thewalt, M. L. W. Reviews of Modern Physics, Vol. 77, Issue 4 https://doi.org/10.1103/RevModPhys.77.1173	journal	November 2005
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
Higher-order topological insulators Schindler, Frank; Cook, Ashley M.; Vergniory, Maia G. Science Advances, Vol. 4, Issue 6 https://doi.org/10.1126/sciadv.aat0346	journal	June 2018
Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells Bernevig, B. A.; Hughes, T. L.; Zhang, S.-C. Science, Vol. 314, Issue 5806, p. 1757-1761 https://doi.org/10.1126/science.1133734	journal	December 2006
Quantum Spin Hall Insulator State in HgTe Quantum Wells Konig, M.; Wiedmann, S.; Brune, C. Science, Vol. 318, Issue 5851, p. 766-770 https://doi.org/10.1126/science.1148047	journal	November 2007
Discovery of a Three-Dimensional Topological Dirac Semimetal, Na3Bi Liu, Z. K.; Zhou, B.; Zhang, Y. Science, Vol. 343, Issue 6173 https://doi.org/10.1126/science.1245085	journal	January 2014
Reproducibility in density functional theory calculations of solids Lejaeghere, K.; Bihlmayer, G.; Bjorkman, T. Science, Vol. 351, Issue 6280 https://doi.org/10.1126/science.aad3000	journal	March 2016
Theoretical study of influencing factors on the dispersion of bulk band-gap edges and the surface states in topological insulators Bi2Te3 and Bi2Se3 Rusinov, I. P.; Nechaev, I. A.; Chulkov, E. V. Journal of Experimental and Theoretical Physics, Vol. 116, Issue 6 https://doi.org/10.1134/S1063776113060216	journal	June 2013
Reflectance spectra of some III–V compounds in the vacuum ultraviolet Vishnubhatla, Sarma S.; Woolley, John C. Canadian Journal of Physics, Vol. 46, Issue 16 https://doi.org/10.1139/p68-512	journal	August 1968
Recent developments in thermoelectric materials Chen, G.; Dresselhaus, M. S.; Dresselhaus, G. International Materials Reviews, Vol. 48, Issue 1 https://doi.org/10.1179/095066003225010182	journal	February 2003
Effects of exchange correlation functional on optical permittivity of gold and electromagnetic responses Lin, In-Bai; Sheu, Tony Wen-Hann; Li, Jia-Han Optics Express, Vol. 22, Issue 25 https://doi.org/10.1364/OE.22.030725	journal	December 2014
Unit Quaternion from Rotation Matrix Markley, F. Landis Journal of Guidance, Control, and Dynamics, Vol. 31, Issue 2 https://doi.org/10.2514/1.31730	journal	March 2008
Quaternion from Rotation Matrix Shepperd, Stanley W. Journal of Guidance and Control, Vol. 1, Issue 3 https://doi.org/10.2514/3.55767b	journal	May 1978
Topological Insulator Materials Ando, Yoichi Journal of the Physical Society of Japan, Vol. 82, Issue 10, Article No. 102001 https://doi.org/10.7566/JPSJ.82.102001	journal	October 2013

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