Template:Cite: Difference between revisions

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bib=G. Kresse and J. Furthmüller, Comp. Mater. Sci. '''6''', 15 (1996)|

link=https://doi.org/10.1016/0927-0256(96)00008-0

~~}}{{~~

~~Reference|key=kerker:prb:1981|show={{{1}}}|~~

~~bib=G.P. Kerker, Phys. Rev. B '''23''', 3082 (1981)|~~

~~link=https://doi.org/10.1103/PhysRevB.23.3082~~

}}{{

Reference|key=sun:prb:11|show={{{1}}}|

Line 494:

Line 490:

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

}}{{

Line 555:

Line 551:

}}{{

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}}}|

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}}}|

Line 711:

Line 707:

}}{{

Reference|key=sander:prb:15|show={{{1}}}|

bib=T. Sander, E. Maggio, and G. Kresse, Phys. Rev. B '''92''', 045209 (2015).|

bib=T. Sander, E. Maggio, and G. Kresse, ''Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization'', Phys. Rev. B '''92''', 045209 (2015).|

link=https://doi.org/10.1103/PhysRevB.92.045209

}}{{

Line 817:

Line 813:

bib=I. Hamada, Phys. Rev. B '''89''', 121103 (2014).|

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}}}|

Line 931:

Line 923:

}}{{

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

}}{{

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

}}{{

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

}}{{

Line 1,139:

Line 1,131:

}}{{

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}}}|

Line 1,191:

Line 1,183:

}}{{

Reference|key=pipek:jcp:1989|show={{{1}}}|

bib=J. Pipek and P. G. Mezey, ''A Fast Intrinsic Localization Procedure Applicable for Ab Initio and Semiempirical Linear Combination of Atomic Orbital Wave Functions'', ~~The Journal of Chemical Physics~~ 90, 4916 (1989).|

bib=J. Pipek and P. G. Mezey, ''A Fast Intrinsic Localization Procedure Applicable for Ab Initio and Semiempirical Linear Combination of Atomic Orbital Wave Functions'', J. Chem. Phys. '''90''', 4916 (1989).|

link=https://doi.org/10.1063/1.456588

}}{{

Reference|key=freysoldt:prb:2009|show={{{1}}}|

bib=C. Freysoldt, S. Beck, and J. Neugebauer, ''Direct minimization technique for metals in density functional theory'', ~~Physical Review~~ B 79, 241103R (2009).|

bib=C. Freysoldt, S. Beck, and J. Neugebauer, ''Direct minimization technique for metals in density functional theory'', Phys. Rev. B '''79''', 241103R (2009).|

link=https://doi.org/10.1103/PhysRevB.79.241103

}}{{

Reference|key=king-smith:prb:1991|show={{{1}}}|

bib=R. D. King-Smith, M. C. Payne, and J. S. Lin, ''Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations'', Phys. Rev. B '''44''', 13063 (1991).|

link=https://doi.org/10.1103/PhysRevB.44.13063

}}{{

Reference|key=kerker:prb:1981|show={{{1}}}|

bib=G. P. Kerker, ''Efficient iteration scheme for self-consistent pseudopotential calculations'', Phys. Rev. B '''23''', 3082 (1981).|

link=https://doi.org/10.1103/PhysRevB.23.3082

}}{{

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).|

link=http://doi.org/10.1016/0039-6028(94)00731-4

}}{{

Reference|key=jonsson:book:1998|show={{{1}}}|

bib=H. Jonsson, G. Mills and K. W. Jacobsen, ''Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions'', in ''Classical and Quantum Dynamics in Condensed Phase Simulations'', ed. B. J. Berne, G. Ciccotti and D. F. Coker (World Scientific, 1998).|

link=https://doi.org/10.1142/9789812839664_0016

}}{{

Reference|key=kubo:jpsj:1957|show={{{1}}}|

bib=R. Kubo, ''Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems'', J. Phys. Soc. Jpn. '''12''', 570 (1957).|

link=https://doi.org/10.1143/JPSJ.12.570

}}{{

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)|

link=http://doi.org/10.1063/1.4975193

}}{{

Reference|key=sangalli:prb:2017|show={{{1}}}|

bib=Davide Sangalli, J. A. Berger, Claudio Attaccalite, Myrta Grüning, and Pina Romaniello, ''Optical properties of periodic systems within the current-current response framework: Pitfalls and remedies'' , Phys. Rev. B '''95''', 155203 (2017)|

link=https://doi.org/10.1103/PhysRevB.95.155203

}}{{

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).|

link=https://doi.org/10.1021/jp012125b

}}{{

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).|

link=https://doi.org/10.1063/1.480097

}}{{

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).|

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, Phys. Rev. B '''95''', 081105(R) (2017).|

link=https://doi.org/10.1103/PhysRevB.95.081105

}}

Revision as of 14:59, 24 March 2024