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Reference|key=broyden:mc:1965|show={{{1}}}|
Reference|key=broyden:mc:1965|show={{{1}}}|
bib=C. G. Broyden, Math. Comput. '''19''', 577 (1965)|
bib=C. G. Broyden, Math. Comput. '''19''', 577 (1965)|
Line 490: Line 487:
link=https://doi.org/10.1063/5.0002246
link=https://doi.org/10.1063/5.0002246
}}{{
}}{{
Reference|key=dale:mms:2018|show={{{1}}}|  
Reference|key=damle:mms:2018|show={{{1}}}|  
bib=A. Dale and L. Lin, Multiscale Model. Simul., '''16(3)''', 1392–1410 (2018).|  
bib=A. Damle and L. Lin, Multiscale Model. Simul., '''16(3)''', 1392–1410 (2018).|  
link=https://doi.org/10.1137/17M1129696
link=https://doi.org/10.1137/17M1129696
}}{{
}}{{
Line 541: Line 538:
bib=M. Grumet, P. Liu, M. Kaltak, J. Klimeš, and G. Kresse, Phys. Rev. B '''98''', 155143 (2018).|  
bib=M. Grumet, P. Liu, M. Kaltak, J. Klimeš, and G. Kresse, Phys. Rev. B '''98''', 155143 (2018).|  
link=https://doi.org/10.1103/PhysRevB.98.155143
link=https://doi.org/10.1103/PhysRevB.98.155143
}}{{
Reference|key=grumet:thesis:2017|show={{{1}}}|
bib=M. Grumet, Thesis: Self-consistent GW calculations for solids(2017).|
link=https://utheses.univie.ac.at/detail/43403#
}}{{
}}{{
Reference|key=ramberger:jcp:2019|show={{{1}}}|  
Reference|key=ramberger:jcp:2019|show={{{1}}}|  
Line 551: Line 552:
}}{{
}}{{
Reference|key=libxc|show={{{1}}}|  
Reference|key=libxc|show={{{1}}}|  
bib=https://www.tddft.org/programs/libxc/|
bib=https://libxc.gitlab.io|
link=https://www.tddft.org/programs/libxc/
link=https://libxc.gitlab.io
}}{{
}}{{
Reference|key=libxc_list|show={{{1}}}|  
Reference|key=libxc_list|show={{{1}}}|  
bib=https://www.tddft.org/programs/libxc/functionals/|
bib=https://libxc.gitlab.io/functionals/|
link=https://www.tddft.org/programs/libxc/functionals/
link=https://libxc.gitlab.io/functionals/
}}{{
}}{{
Reference|key=hohenberg:pr:1964|show={{{1}}}|  
Reference|key=hohenberg:pr:1964|show={{{1}}}|  
Line 813: Line 814:
bib=I. Hamada, Phys. Rev. B '''89''', 121103 (2014).|
bib=I. Hamada, Phys. Rev. B '''89''', 121103 (2014).|
link=https://doi.org/10.1103/PhysRevB.89.121103
link=https://doi.org/10.1103/PhysRevB.89.121103
}}{{
Reference|key=peng:prx:16|show={{{1}}}|
bib=H. Peng, Z.-H. Yang, J. P. Perdew, and J. Sun, Phys. Rev. X '''6''', 041005 (2016).|
link=https://doi.org/10.1103/PhysRevX.6.041005
}}{{
}}{{
Reference|key=tran:prm:19|show={{{1}}}|  
Reference|key=tran:prm:19|show={{{1}}}|  
Line 885: Line 882:
bib=A. E. Mattsson and R. Armiento, Phys. Rev. B '''79''', 155101 (2009).|
bib=A. E. Mattsson and R. Armiento, Phys. Rev. B '''79''', 155101 (2009).|
link=https://doi.org/10.1103/PhysRevB.79.155101
link=https://doi.org/10.1103/PhysRevB.79.155101
}}{{
Reference|key=perdew:prl:08|show={{{1}}}|
bib=J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. '''100''', 136406 (2008).|
link=https://doi.org/10.1103/PhysRevLett.100.136406
}}{{
}}{{
Reference|key=hedin1971|show={{{1}}}|
Reference|key=hedin1971|show={{{1}}}|
Line 927: Line 920:
}}{{
}}{{
Reference|key=chen2018nonempirical|show={{{1}}}|
Reference|key=chen2018nonempirical|show={{{1}}}|
bib=W. Chen, G. Miceli, G.M. Rignanese, and A. Pasquarello Phys. Rev. Mater. '''2''', 073803 (2018).|
bib=W. Chen, G. Miceli, G.M. Rignanese, and A. Pasquarello, ''Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators'', Phys. Rev. Mater. '''2''', 073803 (2018).|
link=https://doi.org/10.1103/PhysRevMaterials.2.073803
link=https://doi.org/10.1103/PhysRevMaterials.2.073803
}}{{
}}{{
Reference|key=cui2018doubly|show={{{1}}}|
Reference|key=cui2018doubly|show={{{1}}}|
bib=Z.H. Cui, Y.C. Wang, M.Y. Zhang, X. Xu, and H. Jiang, J. Phys. Chem. Lett., '''9''', 2338-2345  (2018).|
bib=Z.H. Cui, Y.C. Wang, M.Y. Zhang, X. Xu, and H. Jiang, ''Doubly Screened Hybrid Functional: An Accurate First-Principles Approach for Both Narrow- and Wide-Gap Semiconductors'' J. Phys. Chem. Lett., '''9''', 2338-2345  (2018).|
link=https://doi.org/10.1021/acs.jpclett.8b00919
link=https://doi.org/10.1021/acs.jpclett.8b00919
}}{{
}}{{
Reference|key=liu2019assessing|show={{{1}}}|
Reference|key=liu2019assessing|show={{{1}}}|
bib=P. Liu, C. Franchini, M. Marsman, and G. Kresse, J. Phys.: Condens. Matter '''32''', 015502 (2020).|
bib=P. Liu, C. Franchini, M. Marsman, and G. Kresse, ''Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO'', J. Phys.: Condens. Matter '''32''', 015502 (2020).|
link=https://doi.org/10.1088/1361-648x/ab4150
link=https://doi.org/10.1088/1361-648x/ab4150
}}{{
}}{{
Line 966: Line 959:
link=https://doi.org/10.1017/S0305004100016108
link=https://doi.org/10.1017/S0305004100016108
}}{{
}}{{
Reference|key=berland:prb:2015|show={{{1}}}|
Reference|key=berland:prb:2014|show={{{1}}}|
bib=K. Berland and P. Hyldgaard, Phys. Rev. B '''89''', 035412 (2014).|
bib=K. Berland and P. Hyldgaard, Phys. Rev. B '''89''', 035412 (2014).|
link=https://doi.org/10.1103/PhysRevB.89.035412
link=https://doi.org/10.1103/PhysRevB.89.035412
Line 999: Line 992:
}}{{
}}{{
Reference|key=gonze:prb:1997|show={{{1}}}|
Reference|key=gonze:prb:1997|show={{{1}}}|
bib=X. Gonze and C. Lee, Phys. Rev. B '''55''', 10355 (1997).||
bib=X. Gonze and C. Lee, ''Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory'', Phys. Rev. B '''55''', 10355 (1997).||
link=http://doi.org/10.1103/PhysRevB.55.10355
link=http://doi.org/10.1103/PhysRevB.55.10355
}}{{
}}{{
Line 1,035: Line 1,028:
}}{{
}}{{
Reference|key=mejia-rodriguez:pra:2017|show={{{1}}}|  
Reference|key=mejia-rodriguez:pra:2017|show={{{1}}}|  
bib=D. Mejía-Rodríguez and S. B. Trickey, Phys. Rev. A '''91''', 052512 (2017).|  
bib=D. Mejía-Rodríguez and S. B. Trickey, ''Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals'', Phys. Rev. A '''91''', 052512 (2017).|  
link=https://doi.org/10.1103/PhysRevA.96.052512
link=https://doi.org/10.1103/PhysRevA.96.052512
}}{{
}}{{
Reference|key=mejia-rodriguez:prb:2020|show={{{1}}}|  
Reference|key=mejia-rodriguez:prb:2020|show={{{1}}}|  
bib=D. Mejía-Rodríguez and S. B. Trickey, Phys. Rev. B '''102''', 121109(R) (2020).|  
bib=D. Mejía-Rodríguez and S. B. Trickey, ''Meta-GGA performance in solids at almost GGA cost'', Phys. Rev. B '''102''', 121109(R) (2020).|  
link=https://doi.org/10.1103/PhysRevB.102.121109
link=https://doi.org/10.1103/PhysRevB.102.121109
}}{{
}}{{
Reference|key=mejia-rodriguez:prb:2018|show={{{1}}}|  
Reference|key=mejia-rodriguez:prb:2018|show={{{1}}}|  
bib=D. Mejia-Rodriguez and S. B. Trickey, Phys. Rev. B '''98''', 115161 (2018).|  
bib=D. Mejia-Rodriguez and S. B. Trickey, ''Deorbitalized meta-GGA exchange-correlation functionals in solids'', Phys. Rev. B '''98''', 115161 (2018).|  
link=https://doi.org/10.1103/PhysRevB.98.115161
link=https://doi.org/10.1103/PhysRevB.98.115161
}}{{
}}{{
Reference|key=rauch:jctc:2020|show={{{1}}}|  
Reference|key=rauch:jctc:2020|show={{{1}}}|  
bib=T. Rauch, M. A. L. Marques, and S. Botti, J. Chem. Theory Comput. '''16''', 2654 (2020).|  
bib=T. Rauch, M. A. L. Marques, and S. Botti, ''Local Modified Becke-Johnson Exchange-Correlation Potential for Interfaces, Surfaces, and Two-Dimensional Materials'', J. Chem. Theory Comput. '''16''', 2654 (2020).|  
link=https://doi.org/10.1021/acs.jctc.9b01147
link=https://doi.org/10.1021/acs.jctc.9b01147
}}{{
}}{{
Reference|key=rauch:prb:2020|show={{{1}}}|  
Reference|key=rauch:prb:2020|show={{{1}}}|  
bib=T. Rauch, M. A. L. Marques, and S. Botti, Phys. Rev. B '''101''', 245163 (2020).|  
bib=T. Rauch, M. A. L. Marques, and S. Botti, ''Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential'', Phys. Rev. B '''101''', 245163 (2020).|  
link=https://doi.org/10.1103/PhysRevB.101.245163
link=https://doi.org/10.1103/PhysRevB.101.245163
}}{{
}}{{
Reference|key=koller:prb:2012|show={{{1}}}|  
Reference|key=koller:prb:2012|show={{{1}}}|  
bib=D. Koller, F. Tran, and P. Blaha, Phys. Rev. B '''85''', 155109 (2012).|  
bib=D. Koller, F. Tran, and P. Blaha, ''Improving the modified Becke-Johnson exchange potential'', Phys. Rev. B '''85''', 155109 (2012).|  
link=http://doi.org/10.1103/PhysRevB.85.155109
link=http://doi.org/10.1103/PhysRevB.85.155109
}}{{
}}{{
Reference|key=ning:prb:2022|show={{{1}}}|  
Reference|key=ning:prb:2022|show={{{1}}}|  
bib=J. Ning, M. Kothakonda, J. W. Furness, A. D. Kaplan, S. Ehlert, J. G. Brandenburg, J. P. Perdew, and J. Sun, Phys. Rev. B '''106''', 075422 (2022).|  
bib=J. Ning, M. Kothakonda, J. W. Furness, A. D. Kaplan, S. Ehlert, J. G. Brandenburg, J. P. Perdew, and J. Sun, ''Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: r<math>^2</math>SCAN+rVV⁢10'', Phys. Rev. B '''106''', 075422 (2022).|  
link=https://doi.org/10.1103/PhysRevB.106.075422
link=https://doi.org/10.1103/PhysRevB.106.075422
}}{{
}}{{
Line 1,135: Line 1,128:
}}{{
}}{{
Reference|key=bosoni:natphysrev:2023|show={{{1}}}|
Reference|key=bosoni:natphysrev:2023|show={{{1}}}|
bib=Emanuele Bosoni, Louis Beal, Marnik Bercx, Peter Blaha, Stefan Blügel, Jens Bröder, Martin Callsen, Stefaan Cottenier, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Marco Fornari, Alberto Garcia, Luigi Genovese, Matteo Giantomassi, Sebastiaan P. Huber, Henning Janssen, Georg Kastlunger, Matthias Krack, Georg Kresse, Thomas D. Kühne, Kurt Lejaeghere, Georg K. H. Madsen, Martijn Marsman, Nicola Marzari, Gregor Michalicek, Hossein Mirhosseini, Tiziano M. A. Müller, Guido Petretto, Chris J. Pickard, Samuel Poncé, Gian-Marco Rignanese, Oleg Rubel, Thomas Ruh, Michael Sluydts, Danny E. P. Vanpoucke, Sudarshan Vijay, Michael Wolloch, Daniel Wortmann, Aliaksandr V. Yakutovich, Jusong Yu, Austin Zadoks, Bonan Zhu, Giovanni Pizzi, ''How to verify the precision of density-functional-theory implementations via reproducible and universal workflows'', arXiv. (2023).|
bib=Emanuele Bosoni, Louis Beal, Marnik Bercx, Peter Blaha, Stefan Blügel, Jens Bröder, Martin Callsen, Stefaan Cottenier, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Marco Fornari, Alberto Garcia, Luigi Genovese, Matteo Giantomassi, Sebastiaan P. Huber, Henning Janssen, Georg Kastlunger, Matthias Krack, Georg Kresse, Thomas D. Kühne, Kurt Lejaeghere, Georg K. H. Madsen, Martijn Marsman, Nicola Marzari, Gregor Michalicek, Hossein Mirhosseini, Tiziano M. A. Müller, Guido Petretto, Chris J. Pickard, Samuel Poncé, Gian-Marco Rignanese, Oleg Rubel, Thomas Ruh, Michael Sluydts, Danny E. P. Vanpoucke, Sudarshan Vijay, Michael Wolloch, Daniel Wortmann, Aliaksandr V. Yakutovich, Jusong Yu, Austin Zadoks, Bonan Zhu, Giovanni Pizzi, ''How to verify the precision of density-functional-theory implementations via reproducible and universal workflows'', Nat Rev Phys 6, 45–58 (2024).|
link=https://doi.org/10.48550/arXiv.2305.17274
link=https://doi.org/10.1038/s42254-023-00655-3
}}{{
}}{{
Reference|key=caldeweyher:jcp:2019|show={{{1}}}|  
Reference|key=caldeweyher:jcp:2019|show={{{1}}}|  
Line 1,204: Line 1,197:
Reference|key=mills:surf-sci:1995|show={{{1}}}|  
Reference|key=mills:surf-sci:1995|show={{{1}}}|  
bib=G. Mills, H. Jonsson and G. K. Schenter, ''Reversible work transition state theory: application to dissociative adsorption of hydrogen'', Surf. Sci., '''324''', 305 (1995).|
bib=G. Mills, H. Jonsson and G. K. Schenter, ''Reversible work transition state theory: application to dissociative adsorption of hydrogen'', Surf. Sci., '''324''', 305 (1995).|
link=http://dx.doi.org/10.1016/0039-6028(94)00731-4
link=http://doi.org/10.1016/0039-6028(94)00731-4
}}{{
}}{{
Reference|key=jonsson:book:1998|show={{{1}}}|  
Reference|key=jonsson:book:1998|show={{{1}}}|  
Line 1,216: Line 1,209:
Reference|key=sander:jcp:2017|show={{{1}}}|
Reference|key=sander:jcp:2017|show={{{1}}}|
bib=T. Sander, G. Kresse, ''Macroscopic dielectric function within time-dependent density functional theory—Real time evolution versus the Casida approach'' , J. Chem. Phys. ''146'', 064110 (2017)|
bib=T. Sander, G. Kresse, ''Macroscopic dielectric function within time-dependent density functional theory—Real time evolution versus the Casida approach'' , J. Chem. Phys. ''146'', 064110 (2017)|
link=http://dx.doi.org/10.1063/1.4975193
link=http://doi.org/10.1063/1.4975193
}}{{
}}{{
Reference|key=sangalli:prb:2017|show={{{1}}}|
Reference|key=sangalli:prb:2017|show={{{1}}}|
Line 1,224: Line 1,217:
Reference|key=hratchian:jpc:2002|show={{{1}}}|
Reference|key=hratchian:jpc:2002|show={{{1}}}|
bib=H. P. Hratchian and H. B. Schlegel, ''Following Reaction Pathways Using a Damped Classical Trajectory Algorithm'', J. Phys. Chem. A '''106''', 165 (2002).|
bib=H. P. Hratchian and H. B. Schlegel, ''Following Reaction Pathways Using a Damped Classical Trajectory Algorithm'', J. Phys. Chem. A '''106''', 165 (2002).|
link=https://pubs.acs.org/doi/abs/10.1021/jp012125b
link=https://doi.org/10.1021/jp012125b
}}{{
}}{{
Reference|key=henkelman:jpc:1999|show={{{1}}}|
Reference|key=henkelman:jpc:1999|show={{{1}}}|
bib=G. Henkelman and H. Jónsson, ''A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives'', J. Chem. Phys. '''111''', 7010–7022 (1999).|
bib=G. Henkelman and H. Jónsson, ''A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives'', J. Chem. Phys. '''111''', 7010–7022 (1999).|
link=http://aip.scitation.org/doi/10.1063/1.480097
link=https://doi.org/10.1063/1.480097
}}{{
}}{{
Reference|key=heyden:jpc:2005|show={{{1}}}|
Reference|key=heyden:jpc:2005|show={{{1}}}|
bib=A. Heyden, A. T. Bell, and F. J. Keil, ''Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method'', J. Chem. Phys. '''123''', 224101 (2005).|
bib=A. Heyden, A. T. Bell, and F. J. Keil, ''Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method'', J. Chem. Phys. '''123''', 224101 (2005).|
link=http://aip.scitation.org/doi/10.1063/1.2104507
link=https://doi.org/10.1063/1.2104507
}}{{
Reference|key=mueller-plathe:jcp:1997|show={{{1}}}|
bib=F. Müller-Plathe, ''A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity'', J. Chem. Phys. '''106''', 6082 (1997).|
link=https://doi.org/10.1063/1.473271
}}{{
Reference|key=csanyi:npj:2022|show={{{1}}}|
bib=J. P. Darby, J. R. Kermode, and G. Csanyi, ''Compressing local atomic neighbourhood descriptors'', New Phys. J. '''8''', 166 (2022).|
link=https://doi.org/10.1038/s41524-022-00847-y
}}{{
Reference|key=becke:pra:1988|show={{{1}}}|
bib=A. D. Becke, ''Density-functional exchange-energy approximation with correct asymptotic behavior'', Phys. Rev. A '''38''', 3098 (1988).|
link=https://doi.org/10.1103/PhysRevA.38.3098
}}{{
Reference|key=lee:prb:1988|show={{{1}}}|
bib=C. Lee, W. Yang, and R. G. Parr, ''Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density'', Phys. Rev. B '''37''', 785 (1988).|
link=https://doi.org/10.1103/PhysRevB.37.785
}}{{
Reference|key=chakraborty:jctc:2020|show={{{1}}}|
bib=D. Chakraborty, K. Berland, and T. Thonhauser, ''Next-Generation Nonlocal van der Waals Density Functional'', J. Chem. Theory Comput. '''16''', 5893 (2020).|
link=https://doi.org/10.1021/acs.jctc.0c00471
}}{{
Reference|key=francisco_a:jcp:2023|show={{{1}}}|
bib=H. Francisco, A. C. cancio, and S. B. Trickey, ''Reworking the Tao–Mo exchange-correlation functional. I. Reconsideration and simplification'', J. Chem. Phys. '''159''', 214102 (2023).|
link=https://doi.org/10.1063/5.0167868
}}{{
Reference|key=francisco_b:jcp:2023|show={{{1}}}|
bib=H. Francisco, A. C. cancio, and S. B. Trickey, ''Reworking the Tao–Mo exchange–correlation functional. II. De-orbitalization'', J. Chem. Phys. '''159''', 214103 (2023).|
link=https://doi.org/10.1063/5.0167873
}}{{
Reference|key=hermann:jcp:2023|show={{{1}}}|
bib=J. Hermann, M. Stöhr, S. Góger, S. Chaudhuri, B. Aradi, R. J. Maurer, and A. Tkatchenko, ''libMBD: A general-purpose package for scalable quantum many-body dispersion calculations'', J. Chem. Phys. '''159''', 174802 (2023).|
link=https://doi.org/10.1063/5.0170972
}}{{
Reference|key=libmbd_1|show={{{1}}}|
bib=https://libmbd.github.io/|
link=https://libmbd.github.io/
}}{{
Reference|key=libmbd_2|show={{{1}}}|
bib=https://github.com/libmbd/libmbd|
link=https://github.com/libmbd/libmbd
}}{{
Reference|key=libmbd_input|show={{{1}}}|
bib=https://libmbd.github.io/type/mbd_input_t.html|
link=https://libmbd.github.io/type/mbd_input_t.html
}}{{
Reference|key=tal:prr:2020|show={{{1}}}|
bib=A. Tal, P. Liu, G. Kresse, A. Pasquarello, ''Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals'', Phys. Rev. Research ''2'', 032019 (2020)|
link=http://doi.org/10.1103/PhysRevResearch.2.032019
}}{{
Reference|key=ruiz:prb:2016|show={{{1}}}|
bib=V. G. Ruiz, W. Liu, and A. Tkatchenko, ''Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces'', Phys. Rev. B ''93'', 035118 (2016)|
link=https://doi.org/10.1103/PhysRevB.93.035118
}}{{
Reference|key=schmidt:prb:2003|show={{{1}}}|
bib=W. G. Schmidt, S. Glutsch, P. H. Hahn, and F. Bechstedt, ''Efficient O(N2) method to solve the Bethe-Salpeter equation'', Phys. Rev. B '''67''', 085307 (2003)|
link=https://doi.org/10.1103/PhysRevB.67.08530
}}{{
Reference|key=hermann:prl:2020|show={{{1}}}|
bib=J. Hermann and A. Tkatchenko, ''Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals'', Phys. Rev. Lett. '''124''', 146401 (2020).|
link=https://doi.org/10.1103/PhysRevLett.124.146401
}}{{
Reference|key=peng:prb:2017|show={{{1}}}|
bib=H. Peng and J. P. Perdew, ''Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials'', Phys. Rev. B '''95''', 081105(R) (2017).|
link=https://doi.org/10.1103/PhysRevB.95.081105
}}{{
Reference|key=liao:jcp:2016|show={{{1}}}|
bib=K. Liao and A. Grueneis, J. Chem. Phys. '''145''', 141102 (2016).|
link=https://doi.org/10.1063/1.4964307
}}{{
Reference|key=gelbenegger:thesis2018|show={{{1}}}|
bib=K. Gelbenegger, Thesis: Finite size corrections in the RPA (2018).|
link=https://utheses.univie.ac.at/detail/47275#
}}{{
Reference|key=vincenzo:prb:1995|show={{{1}}}|
bib=V. Fiorentini and A. Baldereschi, ''Dielectric scaling of the self-energy scissor operator in semiconductors and insulators'', Phys. Rev. B ''51'', 17196-17198 (1995)|
link=http://doi.org/10.1103/PhysRevB.51.17196
}}{{
Reference|key=kurth:ijqc:1999|show={{{1}}}|
bib=S. Kurth, J. P. Perdew, and P. Blaha, ''Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs'', Int. J. Quantum Chem. '''75''', 889 (1999).|
link=https://doi.org/10.1002/(SICI)1097-461X(1999)75:4/5%3C889::AID-QUA54%3E3.0.CO;2-8
}}{{
Reference|key=tao:prl:2003|show={{{1}}}|
bib=J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, ''Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids'', Phys. Rev. Lett. '''91''', 146401 (2003).|
link=https://doi.org/10.1103/PhysRevLett.91.146401
}}{{
Reference|key=perdew:prl:2009|show={{{1}}}|
bib=J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, ''Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry'', Phys. Rev. Lett. '''103''', 026403 (2009).|
link=http://doi.org/10.1103/PhysRevLett.103.026403
}}{{
Reference|key=feldbauer:prb:2015|show={{{1}}}|
bib=G. Feldbauer, M. Wolloch, P. O. Bedolla, P. Mohn, J. Redinger, and A. Vernes, ''Adhesion and material transfer between contacting Al and TiN surfaces from first principles'', Phys. Rev. B '''91''', 165413 (2015).|
link=https://link.aps.org/doi/10.1103/PhysRevB.91.165413
}}{{
Reference|key=caldeweyher:pccp:2020|show={{{1}}}|
bib=E. Caldeweyher, J.-M. Mewes, S. Ehlert, and S. Grimme, ''Extension and evaluation of the D4 London-dispersion model for periodic systems'', Phys. Chem. Chem. Phys. '''22''', 8499 (2020).|
link=https://doi.org/10.1039/D0CP00502A
}}{{
Reference|key=pizzi:jpcm:2020|show={{{1}}}|
bib=G. Pizzi et al., ''Wannier90 as a community code: new features and applications'', J. Phys.: Condens. Matter '''32''', 165902 (2020).|
link=https://doi.org/10.1088/1361-648X/ab51ff
}}{{
Reference|key=mostofi:cpc:2014|show={{{1}}}|
bib=A. A. Mostofi, J. R. Yates, G. Pizzi, Y.-S. Lee, I. Souza, D. Vanderbilt, and N. Marzari, ''An Updated Version of Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions'', Computer Physics Communications '''185''', 2309 (2014).|
link=https://doi.org/10.1016/j.cpc.2014.05.003
}}{{
Reference|key=payne:francis:1990|show={{{1}}}|
bib=G. P. Francis and  M. C. Payne, ''Finite basis set corrections to total energy pseudopotential calculations'', J. Condens. Matter Phys. '''2''', 4395 (1990).|
link=https://doi.org/10.1088/0953-8984/2/19/007
}}{{
Reference|key=murnaghan:web|show={{{1}}}|
bib= Murnaghan Equation of State, www.wikipedia.org (2024)|
link=https://en.wikipedia.org/wiki/Murnaghan_equation_of_state
}}{{
Reference|key=vasp:intro:lecture:web|show={{{1}}}|
bib= Introduction to ab-initio simulation in VASP | VASP Lecture, www.youtube.com (2024)|
link=https://youtu.be/Fv3F4LHGPuc?si=dJlZD9dTuxQz__R9
}}{{
Reference|key=gomesdacosta:nielsen:kunc:1986|show={{{1}}}|
bib=P. Gomes Dacosta, O. Nielsen, and K. Kunc, ''Stress theorem in the determination of static equilibrium by the density functional method'', J. Phys. C: Solid State Phys. '''19''', 3163 (1986).|
link=https://doi.org/10.1088/0953-8984/2/19/007
}}{{
Reference|key=ghosez:michenaud:gonze:1998|show={{{1}}}|
bib=Ph. Ghosez, J.-P. Michenaud, and X. Gonze, ''Dynamical atomic charges: The case of AB⁢O3 compounds'', Phys. Rev. B '''58''', 6224 (1998).|
link=https://doi.org/10.1103/PhysRevB.58.6224
}}{{
Reference|key=engel:prb:2020|show={{{1}}}|
bib=M. Engel, M. Marsman, C. Franchini, and G. Kresse, ''Electron-phonon interactions using the projector augmented-wave method and Wannier functions'', Phys. Rev. B '''101''', 184302 (2020).|
link=https://doi.org/10.1103/PhysRevB.101.184302
}}{{
Reference|key=engel:prb:2022|show={{{1}}}|
bib=M. Engel, H. Miranda, L. Chaput, A. Togo, C. Verdi, M. Marsman, and G. Kresse, ''Zero-point renormalization of the band gap of semiconductors and insulators using the projector augmented wave method'', Phys. Rev. B '''106''', 094316 (2022).|
link=https://link.aps.org/doi/10.1103/PhysRevB.106.094316
}}{{
Reference|key=simpson:web|show={{{1}}}|
bib= Simpson's rule, www.wikipedia.org (2024)|
link=https://en.wikipedia.org/wiki/Simpson%27s_rule
}}{{
Reference|key=kuebler2000:book|show={{{1}}}|
bib=J. Kübler, ''Theory of itinerant electron magnetism'', Vol. 106. Oxford University Press (2000).|
link=https://books.google.at/books?id=voGKDgAAQBAJ&lpg=PP1&ots=4gJEMsQUYo&dq=itinerant%20electrons%20magnetism&lr&pg=PP1#v=onepage&q=itinerant%20electrons%20magnetism&f=false
}}{{ 
Reference|key=schueler:jpcm:30|show={{{1}}}| 
bib=M. Schüler, O. E. Peil, G. J. Kraberger, R. Pordzik, M. Marsman, G. Kresse, T. O. Wehling, and M. Aichhorn, Journal of Physics: Condensed Matter '''30''', 475901 (2018).| 
link=https://doi.org/10.1088/1361-648X/aae80a
}}{{ 
Reference|key=merkel:joss:7|show={{{1}}}| 
bib=M. E. Merkel, A. Carta, S. Beck and Alexander Hampel, Journal of Open Source Software '''7''', 77 (2022).| 
link=https://doi.org/10.21105/joss.04623
}}{{ 
Reference|key=parcollet:cpc:196|show={{{1}}}| 
bib=O. Parcollet, M. Ferrero, T. Ayral, H. Hafermann, I. Krivenko, L. Messio and P. Seth, Computer Physics Communications '''196''', 398 (2015).| 
link=http://dx.doi.org/10.1016/j.cpc.2015.04.023
}}{{ 
Reference|key=aichhorn:cpc:204|show={{{1}}}| 
bib=M. Aichhorn, L. Pourovskii, P. Seth, V. Vildosola, M. Zingl, O. E. Peil, X. Deng, J. Mravlje, G. J. Kraberger, C. Martins, M. Ferrero, O. Parcollet, Computer Physics Communications '''204''', 200 (2016).| 
link=https://doi.org/10.1016/j.cpc.2016.03.014
}}{{
Reference|key=tst:web|show={{{1}}}|
bib= Transition state theory, www.wikipedia.org (2024)|
link=https://en.wikipedia.org/wiki/Transition_state_theory
}}{{
Reference|key=triqsdfttoolstutorial:web|show={{{1}}}|
bib= triqs.github.io/dft_tools/latest/tutorials.html#vasp-interface-examples (2024).|
link=https://triqs.github.io/dft_tools/latest/tutorials.html#vasp-interface-examples
}}{{
Reference|key=soliddmfttutorial:web|show={{{1}}}|
bib= triqs.github.io/solid_dmft/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial (2024).|
link=https://triqs.github.io/solid_dmft/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.html
}}{{
Reference|key=hratchian:schlegel:2005|show={{{1}}}|
bib= H. Hratchian, H. Schlegel, Theory and Application of Computational Chemistry, Chapter 10 - Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces (2005), p. 195-249|
link=https://www.sciencedirect.com/science/article/abs/pii/B9780444517197500536
}}{{ 
Reference|key=ryckaertt:jcp:1977|show={{{1}}}| 
bib=J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comp. Phys. 23, 327 (1977).| 
link=http://dx.doi.org/10.1016/0021-9991(77)90098-5
}}{{
Reference|key=rozzi:prb:2006|show={{{1}}}| 
bib=C. A. Rozzi, D. Varsano, A. Marini, E. K. Gross, A. J. Rubio, Phys. Rev. B 73(20), 20511 (2006).| 
link=https://doi.org/10.1103/PhysRevB.73.205119
}}{{
Reference|key=sohier:prb:2017|show={{{1}}}| 
bib=T. Sohier, M. Calandra, and F. Mauri, Phys. Rev. B 96, 75448 (2017).| 
link=https://doi.org/10.1103/PhysRevB.96.075448
}}{{
Reference|key=vijay:arxiv:2024|show={{{1}}}| 
bib=S. Vijay, M. Schlipf, H. Miranda, F. Karsai, M. Marsman, G. Kresse, Manuscript in preparation (2024).| 
link=https://doi.org
}}{{
Reference|key=ihm:jpcss:1979|show={{{1}}}| 
bib=J. Ihm, A. Zunger, M. L. Cohen, Journal of Physics C: Solid State Physics 12(21), 4409 (1979).| 
link=https://doi.org/10.1088/0022-3719/12/21/009
}}{{
Reference|key=ponce:jcp:2015|show={{{1}}}| 
bib=S. Poncé, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete, and X. Gonze, ''Temperature dependence of the electronic structure of semiconductors and insulators'', J. Chem. Phys. 143 (10), 102813 (2015).| 
link=https://doi.org/10.1063/1.4927081
}}{{
Reference|key=giustino:rmp:2017|show={{{1}}}| 
bib=F. Giustino, ''Electron-phonon interactions from first principles'', Rev. Mod. Phys. 89, 015003 (2017).| 
link=https://doi.org/10.1103/RevModPhys.89.015003
}}{{
Reference|key=tao:prl:2016|show={{{1}}}|
bib=J. Tao and Y. Mo, ''Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry'', Phys. Rev. Lett. '''117''', 073001 (2015).|
link=https://doi.org/10.1103/PhysRevLett.117.073001
}}{{
Reference|key=chaput:prb:2019|show={{{1}}}| 
bib=L. Chaput, A. Togo, and I. Tanaka, ''Finite-displacement computation of the electron-phonon interaction within the projector augmented-wave method'', Phys. Rev. B '''100''', 174304 (2019).|
link=https://doi.org/10.1103/PhysRevB.100.174304
}}{{
Reference|key=roussel:2023|show={{{1}}}| 
bib=M. Roussel, ''Foundations of Chemical Kinetics, Chapter 7 - Transition-state theory'', (2023), p. 195-249.|
link=https://doi.org/10.1088/978-0-7503-5321-2
}}{{
Reference|key=truhlar:csr:2017|show={{{1}}}| 
bib=J. Bao and D. Truhlar, ''Variational transition state theory: theoretical framework and recent developments'', Chem. Soc. Rev. '''46''', 7548 (2017).|
link=https://doi.org/10.1039/C7CS00602K
}}{{
Reference|key=truhlar:jpc:1996|show={{{1}}}| 
bib=D. Truhlar, B. Garrett, and S. Klippenstein, ''Current Status of Transition-State Theory'', J. Phys. Chem. '''100''', 12771 (1996).|
link=https://doi.org/10.1039/C7CS00602K
}}{{
Reference|key=henkelman:jcp:2012|show={{{1}}}| 
bib=D. Sheppard, P. Xiao, W. Chemelweski, D. Johnson, G. Henkelman, ''A generalized solid-state nudged elastic band method'', J. Chem. Phys. '''136''', 074103 (2012).|
link=https://doi.org/10.1063/1.3684549
}}{{
Reference|key=mcquarrie:2000|show={{{1}}}| 
bib=D. McQuarrie, ''Statistical Mechanics'', (2000).|
link=https://uscibooks.aip.org/books/statistical-mechanics/
}}{{
Reference|key=klein:2006|show={{{1}}}| 
bib=B. Ensing, M. De Vivo, Z. Liu, P. Moore, M. Klein, ''Metadynamics as a Tool for Exploring Free Energy Landscapes of Chemical Reactions'', Acc. Chem. Res. '''39''', 73 (2006)|
link=https://doi.org/10.1021/ar040198i
}}{{
Reference|key=tiwary:parrinello:2006|show={{{1}}}| 
bib=P. Tiwary, M. Parrinello, ''From Metadynamics to Dynamics'', Phys. Rev. Lett. '''111''', 230602 (2013).|
link=https://doi.org/10.1103/PhysRevLett.111.230602
}}{{
Reference|key=gesvandtnerova:rucco:bucko:2021|show={{{1}}}| 
bib=M. Gešvandtnerová, D. Rocca, T. Bučko, ''Methanol carbonylation over acid mordenite: Insights from ab initio molecular dynamics and machine learning thermodynamic perturbation theory'', J. Catal. '''396''', 166 (2021).|
link=https://doi.org/10.1016/j.jcat.2021.02.011
}}{{
Reference|key=lebeda:prl:2024|show={{{1}}}|
bib=T. Lebeda, T. Aschebrock, and S. Kümmel, ''Balancing the Contributions to the Gradient Expansion: Accurate Binding and Band Gaps with a Nonempirical Meta-GGA'', Phys. Rev. Lett. '''133''', 136402 (2024).|
link=https://doi.org/10.1103/PhysRevLett.133.136402
}}{{
Reference|key=aschebrock:prr:2019|show={{{1}}}|
bib=T. Aschebrock and S. Kümmel, ''Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation'', Phys. Rev. Res. '''1''', 033082 (2019)|
link=https://doi.org/10.1103/PhysRevResearch.1.033082
}}{{
Reference|key=cai:jpcc:2024|show={{{1}}}|
bib=Y. Cai, R. Michiels, F. De Luca, E. Neyts, X. Tu, A. Bogaerts, and N. Gerrits, J. Phys. Chem. C '''128''', 8611 (2024).|
link=https://doi.org/10.1021/acs.jpcc.4c01110
}}{{
Reference|key=smeets:jpca:2019|show={{{1}}}|
bib=E. W. S. Smeets, J. Voos, and G.-J. Kroes, J. Phys. Chem. A '''123''', 5395 (2019).|
link=http://doi.org/10.1021/acs.jpca.9b02914
}}{{
Reference|key=macdonald:jpc:1979|show={{{1}}}|
bib=A. H. MacDonald and S. H. Vosko, ''A relativistic density functional formalism'', J. Phys. C '''12''', 2977 (1979).|
link=https://.doi.org/10.1088/0022-3719/12/15/007
}}{{
Reference|key=sharma:jctc:2018|show={{{1}}}|
bib=Sharma, S., Gross, E. K. U., Sanna, A., and Dewhurst, J. K., ''Source-free exchange-correlation magnetic fields in density functional theory'', Journal of chemical theory and computation, '''14'''(3), 1247-1253 (2018).|
link=https://.doi.org/10.1021/acs.jctc.7b01049
}}
}}

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