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< | <noinclude>This template is similar to how LaTeX manages citations, you have a key and then a text that is included. | ||
The template translates this to the mediawiki format. Usage <nowiki>{{</nowiki>cite|''key''<nowiki>}}</nowiki>. | |||
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</noinclude>{{ | |||
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)| | ||
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link=https://doi.org/10.1063/5.0002246 | link=https://doi.org/10.1063/5.0002246 | ||
}}{{ | }}{{ | ||
Reference|key= | Reference|key=damle:mms:2018|show={{{1}}}| | ||
bib=A. | 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 | ||
}}{{ | }}{{ | ||
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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}}}| | ||
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}}{{ | }}{{ | ||
Reference|key=libxc|show={{{1}}}| | Reference|key=libxc|show={{{1}}}| | ||
bib=https:// | bib=https://libxc.gitlab.io| | ||
link=https:// | link=https://libxc.gitlab.io | ||
}}{{ | }}{{ | ||
Reference|key=libxc_list|show={{{1}}}| | Reference|key=libxc_list|show={{{1}}}| | ||
bib=https:// | bib=https://libxc.gitlab.io/functionals/| | ||
link=https:// | link=https://libxc.gitlab.io/functionals/ | ||
}}{{ | }}{{ | ||
Reference|key=hohenberg:pr:1964|show={{{1}}}| | Reference|key=hohenberg:pr:1964|show={{{1}}}| | ||
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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=tran:prm:19|show={{{1}}}| | Reference|key=tran:prm:19|show={{{1}}}| | ||
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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=hedin1971|show={{{1}}}| | Reference|key=hedin1971|show={{{1}}}| | ||
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}}{{ | }}{{ | ||
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, | 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 | ||
}}{{ | }}{{ | ||
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link=https://doi.org/10.1017/S0305004100016108 | link=https://doi.org/10.1017/S0305004100016108 | ||
}}{{ | }}{{ | ||
Reference|key=berland:prb: | 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 | ||
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}}{{ | }}{{ | ||
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 | ||
}}{{ | }}{{ | ||
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}}{{ | }}{{ | ||
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+rVV10'', Phys. Rev. B '''106''', 075422 (2022).| | ||
link=https://doi.org/10.1103/PhysRevB.106.075422 | link=https://doi.org/10.1103/PhysRevB.106.075422 | ||
}}{{ | }}{{ | ||
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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'', | 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. | 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 1,261: | Line 1,254: | ||
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).| | 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 | 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 ABO3 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 (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 | |||
}} | }} |
Latest revision as of 15:18, 19 December 2024
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