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Reference|key=yazyev:prb:2005|show={{{1}}}|  
Reference|key=yazyev:prb:2005|show={{{1}}}|  
bib=O. V. Yazyev, I. Tavernelli, L. Helm, and U. R. Roethlisberger, ''Core spin-polarization correction in pseudopotential-based electronic structure calculations'', Phys. Rev. B 71, 115110 (2006).|  
bib=O. V. Yazyev, I. Tavernelli, L. Helm, and U. R. Roethlisberger, ''Core spin-polarization correction in pseudopotential-based electronic structure calculations'', Phys. Rev. B '''71''', 115110 (2006).|  
link=https://doi.org/10.1103/PhysRevB.71.115110
link=https://doi.org/10.1103/PhysRevB.71.115110
}}{{
}}{{
Reference|key=altman:prl:2024|show={{{1}}}|  
Reference|key=altman:prl:2024|show={{{1}}}|  
bib=Altman, A. R. and Kundu, S. and da Jornada, F. H., ''Mixed Stochastic-Deterministic Approach for Many-Body Perturbation Theory Calculations'', Phys. Rev. Lett. 132, 086401 (2024).|  
bib=Altman, A. R. and Kundu, S. and da Jornada, F. H., ''Mixed Stochastic-Deterministic Approach for Many-Body Perturbation Theory Calculations'', Phys. Rev. Lett. '''132''', 086401 (2024).|  
link=https://doi.org/10.1103/PhysRevLett.132.086401
link=https://doi.org/10.1103/PhysRevLett.132.086401
}}{{
}}{{
Reference|key=hetenyi:jcp:2004|show={{{1}}}|  
Reference|key=hetenyi:jcp:2004|show={{{1}}}|  
bib=B. Hetényi, F. De Angelis, P. Giannozzi, and R. Car, ''Calculation of near-edge x-ray-absorption fine structure at finite temperatures: spectral signatures of hydrogen bond breaking in liquid water '',  J. Chem. Phys. 120, 8632 (2004).|  
bib=B. Hetényi, F. De Angelis, P. Giannozzi, and R. Car, ''Calculation of near-edge x-ray-absorption fine structure at finite temperatures: spectral signatures of hydrogen bond breaking in liquid water '',  J. Chem. Phys. '''120''', 8632 (2004).|  
link=https://doi.org/10.1063/1.1703526
link=https://doi.org/10.1063/1.1703526
}}{{
}}{{
Reference|key=Prendergasst:prl:2006|show={{{1}}}|  
Reference|key=Prendergasst:prl:2006|show={{{1}}}|  
bib=D. Prendergasst and G. Galli, ''X-Ray Absorption Spectra of Water from First Principles Calculations'',  Phys. Rev. Lett. 96, 215502 (2006).|  
bib=D. Prendergasst and G. Galli, ''X-Ray Absorption Spectra of Water from First Principles Calculations'',  Phys. Rev. Lett. '''96''', 215502 (2006).|  
link=https://doi.org/10.1103/PhysRevLett.96.215502
link=https://doi.org/10.1103/PhysRevLett.96.215502
}}{{
}}{{
Reference|key=meng:prm:2024|show={{{1}}}|
Reference|key=meng:prm:2024|show={{{1}}}|
bib=F. Meng, B. Maurer, F. Peschel, S. Selcuk, M. Hybertsen, X. Qu, C. Vorwerk, C. Draxl, J. Vinson, and D. Lu, ''Multicode benchmark on simulated Ti K-edge x-ray absorption spectra of Ti-O compounds'' , Phys. Rev. Materials ''8'', 013801 (2024)|
bib=F. Meng, B. Maurer, F. Peschel, S. Selcuk, M. Hybertsen, X. Qu, C. Vorwerk, C. Draxl, J. Vinson, and D. Lu, ''Multicode benchmark on simulated Ti K-edge x-ray absorption spectra of Ti-O compounds'' , Phys. Rev. Materials '''8''', 013801 (2024)|
link=http://dx.doi.org/10.1103/PhysRevMaterials.8.013801
link=http://dx.doi.org/10.1103/PhysRevMaterials.8.013801
}}{{
}}{{
Reference|key=liang:prl:2017|show={{{1}}}|
Reference|key=liang:prl:2017|show={{{1}}}|
bib=Y. Liang, J. Vinson, S. Pemmaraju, W. S. Drisdell, E. L. Shirley, and D. Prendergast, ''Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory'', Phys. Rev. Lett. ''118'', 096402 (2017)|
bib=Y. Liang, J. Vinson, S. Pemmaraju, W. S. Drisdell, E. L. Shirley, and D. Prendergast, ''Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory'', Phys. Rev. Lett. '''118''', 096402 (2017)|
link=http://dx.doi.org/10.1103/PhysRevLett.118.096402
link=http://dx.doi.org/10.1103/PhysRevLett.118.096402
}}{{
}}{{
Reference|key=kotliar:rmp:2006|show={{{1}}}|
Reference|key=kotliar:rmp:2006|show={{{1}}}|
bib=G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet, and C. A. Marianetti, ''Electronic structure calculations with dynamical mean-field theory'', Rev. Mod. Phys. ''78'', 865 (2006)|
bib=G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet, and C. A. Marianetti, ''Electronic structure calculations with dynamical mean-field theory'', Rev. Mod. Phys. '''78''', 865 (2006)|
link=https://link.aps.org/doi/10.1103/RevModPhys.78.865
link=https://link.aps.org/doi/10.1103/RevModPhys.78.865
}}{{
}}{{
Reference|key=salpeter:pr:1951|show={{{1}}}|
Reference|key=salpeter:pr:1951|show={{{1}}}|
bib=E. E. Salpeter and H. A. Bethe, ''A Relativistic Equation for Bound-State Problems'', Phys. Rev. ''84'', 1232-1242 (1951)|
bib=E. E. Salpeter and H. A. Bethe, ''A Relativistic Equation for Bound-State Problems'', Phys. Rev. '''84''', 1232-1242 (1951)|
link=http://dx.doi.org/10.1103/PhysRev.84.1232
link=http://dx.doi.org/10.1103/PhysRev.84.1232
}}{{
}}{{
Reference|key=hanke:prl:1979|show={{{1}}}|
Reference|key=hanke:prl:1979|show={{{1}}}|
bib=W. Hanke and L. J. Sham, ''Many-Particle Effects in the Optical Excitations of a Semiconductor'', Phys. Rev. Lett. ''43'', 387-390 (1979)|
bib=W. Hanke and L. J. Sham, ''Many-Particle Effects in the Optical Excitations of a Semiconductor'', Phys. Rev. Lett. '''43''', 387-390 (1979)|
link=http://dx.doi.org/10.1103/PhysRevLett.43.387
link=http://dx.doi.org/10.1103/PhysRevLett.43.387
}}{{
}}{{
Reference|key=harris:pac:2008|show={{{1}}}|
Reference|key=harris:pac:2008|show={{{1}}}|
bib=R. Harris, E. Becker, S. Cabral de Menezes, P. Granger, R. Hoffman, and K. Zilm, ''Further conventions for NMR shielding and chemical shifts (IUPAC Recommendations 2008)'', Pure Appl. Chem. ''80'', 59-84 (2008)|
bib=R. Harris, E. Becker, S. Cabral de Menezes, P. Granger, R. Hoffman, and K. Zilm, ''Further conventions for NMR shielding and chemical shifts (IUPAC Recommendations 2008)'', Pure Appl. Chem. '''80''', 59-84 (2008)|
link=https://doi.org/10.1351/pac200880010059
link=https://doi.org/10.1351/pac200880010059
}}{{
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Reference|key=kuemmel:rmp:2008|show={{{1}}}|  
Reference|key=kuemmel:rmp:2008|show={{{1}}}|  
bib=S. Kümmel and L. Kronik, ''Orbital-dependent density functionals: Theory and applications'', Rev. Mod. Phys. '''80''', 3 (2008).|
bib=S. Kümmel and L. Kronik, ''Orbital-dependent density functionals: Theory and applications'', Rev. Mod. Phys. '''80''', 3 (2008).|
link=http://dx.doi.org/10.1103/RevModPhys.80.3
link=http://doi.org/10.1103/RevModPhys.80.3
}}{{
Reference|key=dellasala:jcp:2001|show={{{1}}}|
bib=F. Della Sala and A. Görling, ''Efficient localized Hartree–Fock methods as effective exact-exchange Kohn–Sham methods for molecules'', J. Chem. Phys. '''115''', 5718 (2001).|
link=http://doi.org/10.1063/1.1398093
}}{{
Reference|key=krieger:pra:1992|show={{{1}}}|
bib=J. B. Krieger, Y. Li, and G. J. Iafrate, ''Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory'', Phys. Rev. A '''45''', 101 (1992).|
link=https://doi.org/10.1103/PhysRevA.45.101
}}{{
Reference|key=Sharp:pr:1992|show={{{1}}}|
bib=R. T. Sharp and G. K. Horton, ''A Variational Approach to the Unipotential Many-Electron Problem'', Phys. Rev. '''90''', 317 (1953).|
link=https://doi.org/10.1103/PhysRev.90.317
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Reference|key=ase|show={{{1}}}|
bib=https://wiki.fysik.dtu.dk/ase/ (2025).|
link=https://wiki.fysik.dtu.dk/ase/
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Reference|key=hermann:cr:2017|show={{{1}}}|
bib=J. Hermann, R. A. DiStasio Jr., and A. Tkatchenko, ''First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications'', Chem. Rev. '''117''', 4714 (2017).|
link=https://doi.org/10.1021/acs.chemrev.6b00446
}}{{
Reference|key=grimme:cr:2016|show={{{1}}}|
bib=S. Grimme, A. hansen, J. G. Brandenburg, and C. Bannwarth, ''Dispersion-Corrected Mean-Field Electronic Structure Methods'', Chem. Rev. '''116''', 5105 (2016).|
link=https://doi.org/10.1021/acs.chemrev.5b00533
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Reference|key=karolak:2010|show={{{1}}}|
bib=M. Karolak, G. Ulm, T. Wehling, V. Mazurenko, A. Poteryaev, and A. Lichtenstein, ''Double counting in LDA+DMFT—The example of NiO'', J. Electron Spectros. Relat. Phenomena '''118''', 11 (2010).|
link=https://doi.org/10.1016/j.elspec.2010.05.021
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Reference|key=mardirossian:mp:2017|show={{{1}}}|
bib=N. Mardirossian and M. Head-Gordon, ''Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals'', Mol. Phys. '''115''', 2315 (2017).|
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Reference|key=dellasala:ijqc:2016|show={{{1}}}|
bib=F. Della Sala, E. Fabiano, and L. A. Constantin, ''Kinetic-energy-density dependent semilocal exchange-correlation functionals'', Int. J. Quantum Chem. '''116''', 1641 (2016).|
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Reference|key=onida:revmodphys:2002|show={{{1}}}|
bib=G. Onida, L. Reining, and A. Rubio, ''Electronic excitations: density-functional versus many-body Green's-function approaches'', Rev. Mod. Phys. '''74''', 2 (2002).|
link=https://link.aps.org/doi/10.1103/RevModPhys.74.601
}}
}}

Latest revision as of 15:12, 3 March 2025

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