Challenges with relativistic GW calculations in solids and molecules

Harsha, Gaurav; Abraham, Vibin; Zgid, Dominika

doi:10.1039/D4FD00043A

Title: Challenges with relativistic GW calculations in solids and molecules

Journal Article · 05 November 2024 · Faraday Discussions

DOI: https://doi.org/10.1039/D4FD00043A · OSTI ID:2426704

^[1];

^[2]

Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA
Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA, Department of Physics, University of Michigan, Ann Arbor, Michigan 48109, USA

Accurate electronic-structure calculations for molecules and solids with heavy elements require an interplay of electronic correlations and relativistic effects. However, this tedious task poses problems for the existing quantum chemistry machinery.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: NONE; SC0022198

OSTI ID:: 2426704

Journal Information:: Faraday Discussions, Journal Name: Faraday Discussions Vol. 254; ISSN 1359-6640; ISSN FDISE6

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (125)

The Periodic Hartree-Fock Method and Its Implementation in the Crystal Code Dovesi, R.; Orlando, R.; Roetti, C. physica status solidi (b), Vol. 217, Issue 1 https://doi.org/10.1002/(SICI)1521-3951(200001)217:1<63::AID-PSSB63>3.0.CO;2-F	journal	January 2000
An Introduction to Coupled Cluster Theory for Computational Chemists Crawford, T. Daniel; Schaefer, Henry F.; Lipkowitz, Kenny B. Reviews in Computational Chemistry: Lipkowitz/Reviews https://doi.org/10.1002/9780470125915.ch2	book	January 2000
Douglas–Kroll–Hess Theory Reiher, Markus; Wolf, Alexander Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science https://doi.org/10.1002/9783527667550.ch12	book	November 2014
Anwendung der Elektronenstrahlmikrosonde für das Weitwinkel‐Durchstrahlverfahren Brümmer, O.; Alex, V.; Schulze, G. Annalen der Physik, Vol. 483, Issue 2 https://doi.org/10.1002/andp.19724830204	journal	January 1972
Application of Löwdin's canonical orthogonalization method to the Slater-type orbital configuration-interaction basis set Jiao, Li Guang; Ho, Yew Kam International Journal of Quantum Chemistry, Vol. 115, Issue 7 https://doi.org/10.1002/qua.24867	journal	January 2015
Generalized relativistic small‐core pseudopotentials accounting for quantum electrodynamic effects: Construction and pilot applications Zaitsevskii, Andréi; Mosyagin, Nikolai S.; Oleynichenko, Alexander V. International Journal of Quantum Chemistry, Vol. 123, Issue 8 https://doi.org/10.1002/qua.27077	journal	December 2022
The lattice parameter of highly pure silicon single crystals Becker, P.; Scyfried, P.; Siegert, H. Zeitschrift für Physik B Condensed Matter, Vol. 48, Issue 1 https://doi.org/10.1007/BF02026423	journal	August 1982
Quantum electrodynamical corrections to the fine structure of helium Douglas, Marvin; Kroll, Norman M. Annals of Physics, Vol. 82, Issue 1 https://doi.org/10.1016/0003-4916(74)90333-9	journal	January 1974
Integral approximations for LCAO-SCF calculations Vahtras, O.; Almlöf, J.; Feyereisen, M. W. Chemical Physics Letters, Vol. 213, Issue 5-6 https://doi.org/10.1016/0009-2614(93)89151-7	journal	October 1993
Photoelectron spectra and chemical bonding of mercury(II) compounds Eland, J. H. D. International Journal of Mass Spectrometry and Ion Physics, Vol. 4, Issue 1 https://doi.org/10.1016/0020-7381(70)85019-7	journal	April 1970
The photoelectron spectra of gaseous zinc(II) and cadmium(II) chlorides, bromides, and iodides Boggess, Gary W.; Allen, John D.; Schweitzer, George K. Journal of Electron Spectroscopy and Related Phenomena, Vol. 2, Issue 5 https://doi.org/10.1016/0368-2048(73)80061-1	journal	December 1973
Structural Transitions in the Group IV, III-V, and II-VI Semiconductors under Pressure Nelmes, R. J.; McMahon, M. I. Semiconductors and Semimetals https://doi.org/10.1016/S0080-8784(08)60231-8	book	January 1998
On the importance of local orbitals using second energy derivatives for d and f electrons Karsai, Ferenc; Tran, Fabien; Blaha, Peter Computer Physics Communications, Vol. 220 https://doi.org/10.1016/j.cpc.2017.07.008	journal	November 2017
Material-Specific Optimization of Gaussian Basis Sets against Plane Wave Data Zhou, Yanbing; Gull, Emanuel; Zgid, Dominika Journal of Chemical Theory and Computation, Vol. 17, Issue 9 https://doi.org/10.1021/acs.jctc.1c00491	journal	August 2021
Correlation-Consistent Gaussian Basis Sets for Solids Made Simple Ye, Hong-Zhou; Berkelbach, Timothy C. Journal of Chemical Theory and Computation, Vol. 18, Issue 3 https://doi.org/10.1021/acs.jctc.1c01245	journal	February 2022
Two-Component GW Calculations: Cubic Scaling Implementation and Comparison of Vertex-Corrected and Partially Self-Consistent GW Variants Förster, Arno; van Lenthe, Erik; Spadetto, Edoardo Journal of Chemical Theory and Computation, Vol. 19, Issue 17 https://doi.org/10.1021/acs.jctc.3c00512	journal	August 2023
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization Rueda Espinosa, Kennet J.; Kananenka, Alexei A.; Rusakov, Alexander A. Journal of Chemical Theory and Computation, Vol. 19, Issue 22 https://doi.org/10.1021/acs.jctc.3c00826	journal	November 2023
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
Efficient Temperature-Dependent Green’s Functions Methods for Realistic Systems: Compact Grids for Orthogonal Polynomial Transforms Kananenka, Alexei A.; Phillips, Jordan J.; Zgid, Dominika Journal of Chemical Theory and Computation, Vol. 12, Issue 2 https://doi.org/10.1021/acs.jctc.5b00884	journal	January 2016
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
Efficient Temperature-Dependent Green’s Function Methods for Realistic Systems: Using Cubic Spline Interpolation to Approximate Matsubara Green’s Functions Kananenka, Alexei A.; Welden, Alicia Rae; Lan, Tran Nguyen Journal of Chemical Theory and Computation, Vol. 12, Issue 5 https://doi.org/10.1021/acs.jctc.6b00178	journal	April 2016
A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry Wouters, Sebastian; Jiménez-Hoyos, Carlos A.; Sun, Qiming Journal of Chemical Theory and Computation, Vol. 12, Issue 6 https://doi.org/10.1021/acs.jctc.6b00316	journal	May 2016
Benchmark of GW Approaches for the GW 100 Test Set Caruso, Fabio; Dauth, Matthias; van Setten, Michiel J. Journal of Chemical Theory and Computation, Vol. 12, Issue 10 https://doi.org/10.1021/acs.jctc.6b00774	journal	September 2016
Automatic Generation of Auxiliary Basis Sets Stoychev, Georgi L.; Auer, Alexander A.; Neese, Frank Journal of Chemical Theory and Computation, Vol. 13, Issue 2 https://doi.org/10.1021/acs.jctc.6b01041	journal	January 2017
Segmented Contracted Error-Consistent Basis Sets of Double- and Triple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations Pollak, Patrik; Weigend, Florian Journal of Chemical Theory and Computation, Vol. 13, Issue 8 https://doi.org/10.1021/acs.jctc.7b00593	journal	July 2017
On the Relation between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation Lange, Malte F.; Berkelbach, Timothy C. Journal of Chemical Theory and Computation, Vol. 14, Issue 8 https://doi.org/10.1021/acs.jctc.8b00455	journal	June 2018
Self-Energy Embedding Theory (SEET) for Periodic Systems Rusakov, Alexander A.; Iskakov, Sergei; Tran, Lan Nguyen Journal of Chemical Theory and Computation, Vol. 15, Issue 1 https://doi.org/10.1021/acs.jctc.8b00927	journal	November 2018
Atomic Mean-Field Approach within Exact Two-Component Theory Based on the Dirac–Coulomb–Breit Hamiltonian Zhang, Chaoqun; Cheng, Lan The Journal of Physical Chemistry A, Vol. 126, Issue 27 https://doi.org/10.1021/acs.jpca.2c02181	journal	June 2022
Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials Hill, Adam N.; Meijer, Anthony J. H. M.; Hill, J. Grant The Journal of Physical Chemistry A, Vol. 126, Issue 34 https://doi.org/10.1021/acs.jpca.2c04446	journal	August 2022
The Douglas–Kroll–Hess Approach Nakajima, Takahito; Hirao, Kimihiko Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200040s	journal	June 2011
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
Revised Basis Sets for the LANL Effective Core Potentials Roy, Lindsay E.; Hay, P. Jeffrey; Martin, Richard L. Journal of Chemical Theory and Computation, Vol. 4, Issue 7 https://doi.org/10.1021/ct8000409	journal	June 2008
Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium Weigand, Anna; Cao, Xiaoyan; Hangele, Tim The Journal of Physical Chemistry A, Vol. 118, Issue 13 https://doi.org/10.1021/jp500215z	journal	March 2014
Thermal Expansion of Grey Tin Thewlis, J.; Davey, A. R. Nature, Vol. 174, Issue 4439 https://doi.org/10.1038/1741011a0	journal	November 1954
First-principles treatment of Mott insulators: linearized QSGW+DMFT approach Choi, Sangkook; Kutepov, Andrey; Haule, Kristjan npj Quantum Materials, Vol. 1, Issue 1 https://doi.org/10.1038/npjquantmats.2016.1	journal	July 2016
Elastic Moduli of Silicon vs Hydrostatic Pressure at 25.0°C and − 195.8°C McSkimin, H. J.; Andreatch, P. Journal of Applied Physics, Vol. 35, Issue 7 https://doi.org/10.1063/1.1702809	journal	July 1964
Lattice Parameters, Thermal Expansion Coefficients, Phase Width, and Perfection of the Structure of GaSb and InSb Straumanis, M. E.; Kim, C. D. Journal of Applied Physics, Vol. 36, Issue 12 https://doi.org/10.1063/1.1713955	journal	December 1965
Volume Compressibility of BeO and Other II‐VI Compounds Cline, Carl F.; Stephens, Douglas R. Journal of Applied Physics, Vol. 36, Issue 9 https://doi.org/10.1063/1.1714596	journal	September 1965
Elastic Moduli of Germanium Versus Hydrostatic Pressure at 25.0°C and −195.8°C McSkimin, H. J.; Andreatch, P. Journal of Applied Physics, Vol. 34, Issue 3 https://doi.org/10.1063/1.1729323	journal	March 1963
Self-consistent solution of the Dyson equation for atoms and molecules within a conserving approximation Dahlen, Nils Erik; van Leeuwen, Robert The Journal of Chemical Physics, Vol. 122, Issue 16 https://doi.org/10.1063/1.1884965	journal	April 2005
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional Heyd, Jochen; Peralta, Juan E.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 123, Issue 17 https://doi.org/10.1063/1.2085170	journal	November 2005
Quasirelativistic theory equivalent to fully relativistic theory Kutzelnigg, Werner; Liu, Wenjian The Journal of Chemical Physics, Vol. 123, Issue 24 https://doi.org/10.1063/1.2137315	journal	December 2005
Quasirelativistic theory. II. Theory at matrix level Liu, Wenjian; Kutzelnigg, Werner The Journal of Chemical Physics, Vol. 126, Issue 11 https://doi.org/10.1063/1.2710258	journal	March 2007
Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations Burkatzki, M.; Filippi, Claudia; Dolg, M. The Journal of Chemical Physics, Vol. 129, Issue 16 https://doi.org/10.1063/1.2987872	journal	October 2008
Exact two-component Hamiltonians revisited Liu, Wenjian; Peng, Daoling The Journal of Chemical Physics, Vol. 131, Issue 3 https://doi.org/10.1063/1.3159445	journal	July 2009
Exact two-component relativistic theory for nuclear magnetic resonance parameters Sun, Qiming; Liu, Wenjian; Xiao, Yunlong The Journal of Chemical Physics, Vol. 131, Issue 8 https://doi.org/10.1063/1.3216471	journal	August 2009
Semiconducting and other major properties of gallium arsenide Blakemore, J. S. Journal of Applied Physics, Vol. 53, Issue 10 https://doi.org/10.1063/1.331665	journal	October 1982
Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian Cheng, Lan; Gauss, Jürgen The Journal of Chemical Physics, Vol. 135, Issue 8 https://doi.org/10.1063/1.3624397	journal	August 2011
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory Scuseria, Gustavo E.; Henderson, Thomas M.; Bulik, Ireneusz W. The Journal of Chemical Physics, Vol. 139, Issue 10 https://doi.org/10.1063/1.4820557	journal	September 2013
Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory Phillips, Jordan J.; Zgid, Dominika The Journal of Chemical Physics, Vol. 140, Issue 24 https://doi.org/10.1063/1.4884951	journal	June 2014
Communication: Towards ab initio self-energy embedding theory in quantum chemistry Lan, Tran Nguyen; Kananenka, Alexei A.; Zgid, Dominika The Journal of Chemical Physics, Vol. 143, Issue 24 https://doi.org/10.1063/1.4938562	journal	December 2015
Self-consistent second-order Green’s function perturbation theory for periodic systems Rusakov, Alexander A.; Zgid, Dominika The Journal of Chemical Physics, Vol. 144, Issue 5 https://doi.org/10.1063/1.4940900	journal	February 2016
Gaussian and plane-wave mixed density fitting for periodic systems Sun, Qiming; Berkelbach, Timothy C.; McClain, James D. The Journal of Chemical Physics, Vol. 147, Issue 16 https://doi.org/10.1063/1.4998644	journal	October 2017
Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals Liu, Junzi; Shen, Yue; Asthana, Ayush The Journal of Chemical Physics, Vol. 148, Issue 3 https://doi.org/10.1063/1.5009177	journal	January 2018
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
Curing basis set overcompleteness with pivoted Cholesky decompositions Lehtola, Susi The Journal of Chemical Physics, Vol. 151, Issue 24 https://doi.org/10.1063/1.5139948	journal	December 2019
Legendre-spectral Dyson equation solver with super-exponential convergence Dong, Xinyang; Zgid, Dominika; Gull, Emanuel The Journal of Chemical Physics, Vol. 152, Issue 13 https://doi.org/10.1063/5.0003145	journal	April 2020
Recent developments in the P y SCF program package Sun, Qiming; Zhang, Xing; Banerjee, Samragni The Journal of Chemical Physics, Vol. 153, Issue 2 https://doi.org/10.1063/5.0006074	journal	July 2020
Fast periodic Gaussian density fitting by range separation Ye, Hong-Zhou; Berkelbach, Timothy C. The Journal of Chemical Physics, Vol. 154, Issue 13 https://doi.org/10.1063/5.0046617	journal	April 2021
Hybrid gausslet/Gaussian basis sets Qiu, Yiheng; White, Steven R. The Journal of Chemical Physics, Vol. 155, Issue 18 https://doi.org/10.1063/5.0068887	journal	November 2021
Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors Lee, Joonho; Feng, Xintian; Cunha, Leonardo A. The Journal of Chemical Physics, Vol. 155, Issue 16 https://doi.org/10.1063/5.0069177	journal	October 2021
Connections between many-body perturbation and coupled-cluster theories Quintero-Monsebaiz, Raúl; Monino, Enzo; Marie, Antoine The Journal of Chemical Physics, Vol. 157, Issue 23 https://doi.org/10.1063/5.0130837	journal	December 2022
Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism Tölle, Johannes; Kin-Lic Chan, Garnet The Journal of Chemical Physics, Vol. 158, Issue 12 https://doi.org/10.1063/5.0139716	journal	March 2023
Nested gausslet basis sets White, Steven R.; Lindsey, Michael J. The Journal of Chemical Physics, Vol. 159, Issue 23 https://doi.org/10.1063/5.0180092	journal	December 2023
The Compressibility of Media under Extreme Pressures Murnaghan, F. D. Proceedings of the National Academy of Sciences, Vol. 30, Issue 9 https://doi.org/10.1073/pnas.30.9.244	journal	September 1944
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
Finite temperature quantum embedding theories for correlated systems Zgid, Dominika; Gull, Emanuel New Journal of Physics, Vol. 19, Issue 2 https://doi.org/10.1088/1367-2630/aa5d34	journal	February 2017
Ground-State Energy of a Many-Fermion System Kohn, W.; Luttinger, J. M. Physical Review, Vol. 118, Issue 1 https://doi.org/10.1103/PhysRev.118.41	journal	April 1960
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
Dirac's Equation and the Spin-Spin Interactions of Two Electrons Breit, G. Physical Review, Vol. 39, Issue 4 https://doi.org/10.1103/PhysRev.39.616	journal	February 1932
Finite Elastic Strain of Cubic Crystals Birch, Francis Physical Review, Vol. 71, Issue 11 https://doi.org/10.1103/PhysRev.71.809	journal	June 1947
Accurate reproduction of strongly repulsive interatomic potentials Lehtola, Susi Physical Review A, Vol. 101, Issue 3 https://doi.org/10.1103/PhysRevA.101.032504	journal	March 2020
Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations Hess, Bernd A. Physical Review A, Vol. 32, Issue 2 https://doi.org/10.1103/PhysRevA.32.756	journal	August 1985
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators Hess, Bernd A. Physical Review A, Vol. 33, Issue 6 https://doi.org/10.1103/PhysRevA.33.3742	journal	June 1986
Sparse sampling approach to efficient ab initio calculations at finite temperature Li, Jia; Wallerberger, Markus; Chikano, Naoya Physical Review B, Vol. 101, Issue 3 https://doi.org/10.1103/PhysRevB.101.035144	journal	January 2020
Finite-temperature density matrix embedding theory Sun, Chong; Ray, Ushnish; Cui, Zhi-Hao Physical Review B, Vol. 101, Issue 7 https://doi.org/10.1103/PhysRevB.101.075131	journal	February 2020
Ab initio self-energy embedding for the photoemission spectra of NiO and MnO Iskakov, Sergei; Yeh, Chia-Nan; Gull, Emanuel Physical Review B, Vol. 102, Issue 8 https://doi.org/10.1103/PhysRevB.102.085105	journal	August 2020
Electron correlations in the cubic paramagnetic perovskite Sr(V,Mn)O3 : Results from fully self-consistent self-energy embedding calculations Yeh, Chia-Nan; Iskakov, Sergei; Zgid, Dominika Physical Review B, Vol. 103, Issue 19 https://doi.org/10.1103/PhysRevB.103.195149	journal	May 2021
Analytical continuation of matrix-valued functions: Carathéodory formalism Fei, Jiani; Yeh, Chia-Nan; Zgid, Dominika Physical Review B, Vol. 104, Issue 16 https://doi.org/10.1103/PhysRevB.104.165111	journal	October 2021
Relativistic self-consistent GW : Exact two-component formalism with one-electron approximation for solids Yeh, Chia-Nan; Shee, Avijit; Sun, Qiming Physical Review B, Vol. 106, Issue 8 https://doi.org/10.1103/PhysRevB.106.085121	journal	August 2022
Fully self-consistent finite-temperature GW in Gaussian Bloch orbitals for solids Yeh, Chia-Nan; Iskakov, Sergei; Zgid, Dominika Physical Review B, Vol. 106, Issue 23 https://doi.org/10.1103/PhysRevB.106.235104	journal	December 2022
Raman Scattering in Gray Tin Buchenauer, C. J.; Cardona, M.; Pollak, F. H. Physical Review B, Vol. 3, Issue 4 https://doi.org/10.1103/PhysRevB.3.1243	journal	February 1971
Temperature effects on the universal equation of state of solids Vinet, Pascal; Smith, John R.; Ferrante, John Physical Review B, Vol. 35, Issue 4 https://doi.org/10.1103/PhysRevB.35.1945	journal	February 1987
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
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
High-pressure phase diagram ofZnSexTe1−xalloys Pellicer-Porres, J.; Martínez-García, D.; Ferrer-Roca, Ch. Physical Review B, Vol. 71, Issue 3 https://doi.org/10.1103/PhysRevB.71.035210	journal	January 2005
Self-consistent G W calculations for semiconductors and insulators Shishkin, M.; Kresse, G. Physical Review B, Vol. 75, Issue 23 https://doi.org/10.1103/PhysRevB.75.235102	journal	June 2007
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
Ground-state properties of simple elements from GW calculations Kutepov, Andrey; Savrasov, Sergey Y.; Kotliar, Gabriel Physical Review B, Vol. 80, Issue 4 https://doi.org/10.1103/PhysRevB.80.041103	journal	July 2009
Fusion of the LAPW and LMTO methods: The augmented plane wave plus muffin-tin orbital method Kotani, Takao; van Schilfgaarde, Mark Physical Review B, Vol. 81, Issue 12 https://doi.org/10.1103/PhysRevB.81.125117	journal	March 2010
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
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
Unified description of ground and excited states of finite systems: The self-consistent G W approach Caruso, F.; Rinke, P.; Ren, X. Physical Review B, Vol. 86, Issue 8 https://doi.org/10.1103/PhysRevB.86.081102	journal	August 2012
Benchmark of G W methods for azabenzenes Marom, Noa; Caruso, Fabio; Ren, Xinguo Physical Review B, Vol. 86, Issue 24 https://doi.org/10.1103/PhysRevB.86.245127	journal	December 2012
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
Systematically improvable multiscale solver for correlated electron systems Kananenka, Alexei A.; Gull, Emanuel; Zgid, Dominika Physical Review B, Vol. 91, Issue 12 https://doi.org/10.1103/PhysRevB.91.121111	journal	March 2015
Fully converged plane-wave-based self-consistent G W calculations of periodic solids Cao, Huawei; Yu, Zhongyuan; Lu, Pengfei Physical Review B, Vol. 95, Issue 3 https://doi.org/10.1103/PhysRevB.95.035139	journal	January 2017
Self-consistent solution of Hedin's equations: Semiconductors and insulators Kutepov, Andrey L. Physical Review B, Vol. 95, Issue 19 https://doi.org/10.1103/PhysRevB.95.195120	journal	May 2017
Testing self-energy embedding theory in combination with GW Lan, Tran Nguyen; Shee, Avijit; Li, Jia Physical Review B, Vol. 96, Issue 15 https://doi.org/10.1103/PhysRevB.96.155106	journal	October 2017
Chebyshev polynomial representation of imaginary-time response functions Gull, Emanuel; Iskakov, Sergei; Krivenko, Igor Physical Review B, Vol. 98, Issue 7 https://doi.org/10.1103/PhysRevB.98.075127	journal	August 2018
Beyond the quasiparticle approximation: Fully self-consistent G W calculations Grumet, Manuel; Liu, Peitao; Kaltak, Merzuk Physical Review B, Vol. 98, Issue 15 https://doi.org/10.1103/PhysRevB.98.155143	journal	October 2018
Multisliced gausslet basis sets for electronic structure White, Steven R.; Stoudenmire, E. Miles Physical Review B, Vol. 99, Issue 8 https://doi.org/10.1103/PhysRevB.99.081110	journal	February 2019
Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory Knizia, Gerald; Chan, Garnet Kin-Lic Physical Review Letters, Vol. 109, Issue 18 https://doi.org/10.1103/PhysRevLett.109.186404	journal	November 2012
Finite-Temperature Magnetism of Transition Metals: An ab initio Dynamical Mean-Field Theory Lichtenstein, A. I.; Katsnelson, M. I.; Kotliar, G. Physical Review Letters, Vol. 87, Issue 6 https://doi.org/10.1103/PhysRevLett.87.067205	journal	July 2001
First-Principles Approach to the Electronic Structure of Strongly Correlated Systems: Combining the G W Approximation and Dynamical Mean-Field Theory Biermann, S.; Aryasetiawan, F.; Georges, A. Physical Review Letters, Vol. 90, Issue 8 https://doi.org/10.1103/PhysRevLett.90.086402	journal	February 2003
All-Electron Self-Consistent G W Approximation: Application to Si, MnO, and NiO Faleev, Sergey V.; van Schilfgaarde, Mark; Kotani, Takao Physical Review Letters, Vol. 93, Issue 12 https://doi.org/10.1103/PhysRevLett.93.126406	journal	September 2004
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
Multitier self-consistent G W + EDMFT Nilsson, F.; Boehnke, L.; Werner, P. Physical Review Materials, Vol. 1, Issue 4 https://doi.org/10.1103/PhysRevMaterials.1.043803	journal	September 2017
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions Georges, Antoine; Kotliar, Gabriel; Krauth, Werner Reviews of Modern Physics, Vol. 68, Issue 1 https://doi.org/10.1103/RevModPhys.68.13	journal	January 1996
Electronic structure calculations with dynamical mean-field theory Kotliar, G.; Savrasov, S. Y.; Haule, K. Reviews of Modern Physics, Vol. 78, Issue 3 https://doi.org/10.1103/RevModPhys.78.865	journal	August 2006
Coupled-cluster theory in quantum chemistry Bartlett, Rodney J.; Musiał, Monika Reviews of Modern Physics, Vol. 79, Issue 1 https://doi.org/10.1103/RevModPhys.79.291	journal	February 2007
Measurements of Lattice Parameters and Half-Widths of the Rocking Curve on GaAs Crystal by the X-Ray Double-Crystal Method Using a Cu K_α Doublet Fukumori, Taichiro; Futagami, Kōji Japanese Journal of Applied Physics, Vol. 27, Issue 3R https://doi.org/10.1143/JJAP.27.442	journal	March 1988
Relativistic Effects in Chemistry: More Common Than You Thought Pyykkö, Pekka Annual Review of Physical Chemistry, Vol. 63, Issue 1 https://doi.org/10.1146/annurev-physchem-032511-143755	journal	May 2012
Random-Phase Approximation Methods Chen, Guo P.; Voora, Vamsee K.; Agee, Matthew M. Annual Review of Physical Chemistry, Vol. 68, Issue 1 https://doi.org/10.1146/annurev-physchem-040215-112308	journal	May 2017
Fully self-consistent GW calculations for atoms and molecules Stan, A.; Dahlen, N. E.; Leeuwen, R. van Europhysics Letters (EPL), Vol. 76, Issue 2 https://doi.org/10.1209/epl/i2006-10266-6	journal	October 2006
Efficient ab initio many-body calculations based on sparse modeling of Matsubara Green's function Shinaoka, Hiroshi; Chikano, Naoya; Gull, Emanuel SciPost Physics Lecture Notes https://doi.org/10.21468/SciPostPhysLectNotes.63	journal	September 2022
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy Golze, Dorothea; Dvorak, Marc; Rinke, Patrick Frontiers in Chemistry, Vol. 7 https://doi.org/10.3389/fchem.2019.00377	journal	July 2019
Low-Order Scaling Quasiparticle Self-Consistent GW for Molecules Förster, Arno; Visscher, Lucas Frontiers in Chemistry, Vol. 9 https://doi.org/10.3389/fchem.2021.736591	journal	September 2021
Comparing self-consistent GW and vertex corrected G0W0 (G0W0Γ) accuracy for molecular ionization potentials Wen, Ming; Abraham, Vibin; Harsha, Gaurav arXiv https://doi.org/10.48550/arXiv.2311.12209	text	January 2023
Relativistic fully self-consistent $GW$ for molecules: Total energies and ionization potentials Abraham, Vibin; Harsha, Gaurav; Zgid, Dominika arXiv https://doi.org/10.48550/arXiv.2401.11303	preprint	January 2024
Green/WeakCoupling: Implementation of fully self-consistent finite-temperature many-body perturbation theory for molecules and solids Iskakov, Sergei; Yeh, Chia-Nan; Pokhilko, Pavel arXiv https://doi.org/10.48550/arXiv.2406.18479	preprint	January 2024

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