Template:Cite: Difference between revisions

From VASP Wiki
VisualWikitext
No edit summary
No edit summary
 
(39 intermediate revisions by 5 users not shown)
Line 1,412: Line 1,412:
}}{{
}}{{
Reference|key=vijay:arxiv:2024|show={{{1}}}|   
Reference|key=vijay:arxiv:2024|show={{{1}}}|   
bib=S. Vijay, M. Schlipf, H. Miranda, F. Karsai, M. Marsman, G. Kresse, Manuscript in preparation (2024).|   
bib=S. Vijay, M. Schlipf, H. Miranda, F. Karsai, M. Marsman, G. Kresse, arxiv (2024).|   
link=https://doi.org
link=
https://doi.org/10.48550/arXiv.2501.02435
}}{{
}}{{
Reference|key=ihm:jpcss:1979|show={{{1}}}|   
Reference|key=ihm:jpcss:1979|show={{{1}}}|   
Line 1,670: Line 1,671:
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).|
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).|
link=https://doi.org/10.1002/qua.25224
link=https://doi.org/10.1002/qua.25224
}}{{
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
}}{{
Reference|key=gyromag:web|show={{{1}}}|
bib= Gyromagnetic ratio, www.wikipedia.org (2025)|
link=https://en.wikipedia.org/wiki/Gyromagnetic_ratio#For_a_nucleus
}}{{
Reference|key=gyromag:database:web|show={{{1}}}|
bib=Konstantin's gyromagnetic ratio table, https://www.kherb.io (2025)|
link=https://www.kherb.io/docs/nmr_table.html
}}{{
Reference|key=gyromag:book:2019|show={{{1}}}|
bib= N. J. Stone, ''TABLE OF RECOMMENDED NUCLEAR MAGNETIC DIPOLE MOMENTS: PART I, LONG-LIVED STATES'', (2019), p.13-43.|
link=https://www-nds.iaea.org/publications/indc/indc-nds-0794.pdf
}}{{
Reference|key=tiesinga:revmodphys:2021|show={{{1}}}|
bib=E. Tiesinga, P. Mohr, P. Newell, B. Taylor, ''CODATA recommended values of the fundamental physical constants: 2018*'', Rev. Mod. Phys. '''93''', 025010 (2021).|
link=https://doi.org/10.1103/RevModPhys.93.025010
}}{{
Reference|key=pyykko:web|show={{{1}}}|
bib=Year-2008 Nuclear Quadrupole Moments, https://www.chem.helsinki.fi (2025)|
link=http://www.chem.helsinki.fi/~pyykko/Q2008.pdf
}}{{
Reference|key=mauri:louie:1996|show={{{1}}}|
bib=F. Mauri, S. G. Louie, ''Magnetic Susceptibility of Insulators from First Principles'', Phys. Rev. Lett. '''76''', 4246 (1996).|
link=https://doi.org/10.1103/PhysRevLett.76.4246
}}{{
Reference|key=schleyer:1996|show={{{1}}}|
bib=P. von Ragué Schleyer, C. Maerker, A. Dransfeld, H. Jiao, N. J. R. van Eikema Hommes, ''Nucleus-Independent Chemical Shifts:  A Simple and Efficient Aromaticity Probe'', J. Am. Chem. Soc. '''118''', 6317 (1996).|
link=https://doi.org/10.1021/ja960582d
}}{{
Reference|key=vesta|show={{{1}}}|
bib=https://jp-minerals.org/vesta/en/ (2025).|
link=https://jp-minerals.org/vesta/en/
}}{{
Reference|key=chen:schleyer:2005|show={{{1}}}|
bib=Z. Chen, C. S. Wannere, C. Corminboeuf, R. Puchta. P. von Ragué Schleyer, ''Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion'', Chem. Rev. 10, '''105''', 3842–3888 (2005).|
link=https://doi.org/10.1021/cr030088+
}}{{
Reference|key=klod:kleinpeter:2001|show={{{1}}}|
bib=S. Klod, E. Kleinpeter, ''Ab initio calculation of the anisotropy effect of multiple bonds and the ring current effect of arenes—application in conformational and configurational analysis'', J. Chem. Soc., Perkin Trans. '''2''', 1893-1898 (2001).|
link=https://doi.org/10.1039/B009809O
}}{{
Reference|key=kleinpeter:klod:koch:2007|show={{{1}}}|
bib=E. Kleinpeter, S. Klod, A. Koch, ''Visualization of through space NMR shieldings of aromatic and anti-aromatic molecules and a simple means to compare and estimate aromaticity'', J. Mol. Struct. THEOCHEM '''811''', 45-60 (2007).|
link=https://doi.org/10.1016/j.theochem.2007.02.049
}}{{
Reference|key=karadakov:horner:2013|show={{{1}}}|
bib=P. Karadakov, K. Horner, ''Magnetic Shielding in and around Benzene and Cyclobutadiene: A Source of Information about Aromaticity, Antiaromaticity, and Chemical Bonding'', J. Phys. Chem. A, '''117''', 518-523 (2013).|
link=https://doi.org/10.1021/jp311536c
}}{{
Reference|key=gajdos:hummer:2006|show={{{1}}}|
bib=M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, ''Linear optical properties in the projector-augmented wave methodology'', Phys. Rev. B '''73''', 045112 (2006).|
link=https://doi.org/10.1103/PhysRevB.73.045112
}}{{
Reference|key=baroni:resta:1986|show={{{1}}}|
bib=S. Baroni, R. Resta, ''Ab initio calculation of the macroscopic dielectric constant in silicon'', Phys. Rev. B '''33''', 7017 (1986).|
link=https://doi.org/10.1103/PhysRevB.33.7017
}}{{
Reference|key=scpc:prl:21|show={{{1}}}|
bib=M. Chagas da Silva, M. Lorke, B. Aradi, M. Farzalipour Tabriz, T. Frauenheim, A. Rubio, D. Rocca, and P. Deák, Phys. Rev. Lett. '''126''', 076401 (2021).|
link=https://doi.org/10.1103/PhysRevLett.126.076401
}}{{
Reference|key=robinson:lee:2025|show={{{1}}}|
bib=P. Robinson, A. Rettig, H. Dinh, M.-F. Chen, J. Lee, ''Condensed-Phase Quantum Chemistry'', Wiley Interdiscip. Rev. Comput. Mol. Sci. '''15''', e70005 (2025).|
link=https://doi.org/10.1002/wcms.70005
}}{{
Reference|key=martin:book:2004|show={{{1}}}|
bib=R. Martin, Electronic Structure - Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004).|
link=https://doi.org/10.1017/CBO9780511805769
}}{{
Reference|key=hafner:2008|show={{{1}}}|
bib=J. Hafner, ''Ab-Initio Simulations of Materials Using VASP: Density-Functional Theory and Beyond'', J. Comput. Chem.  '''29''', 2044 (2008).|
link=https://doi.org/10.1002/jcc.21057
}}{{
Reference|key=szabo:ostlund:book:2004|show={{{1}}}|
bib=A. Szabo, N. Ostlund, Modern Quantum Chemistry - Introduction to Advanced Electronic Structure Theory (Dover Publications, New York, 1996).|
link=https://store.doverpublications.com/products/9780486691862?srsltid=AfmBOoqC0bm7tkUxB65pg6r5uh36fVAg6Ud8QT1wNzEWFHxCyVaDJJi9
}}{{
Reference|key=cramer:book:2004|show={{{1}}}|
bib=C. Cramer, Essentials of Computational Chemistry - Theories and Models (Second Edition, John Wiley and Sons, Chichester, 2004).|
link=https://www.wiley.com/en-us/Essentials+of+Computational+Chemistry%3A+Theories+and+Models%2C+2nd+Edition-p-9780470091821
}}{{
Reference|key=kohn:sham:1965|show={{{1}}}|
bib=W. Kohn, L. Sham, ''Self-Consistent Equations Including Exchange and Correlation Effects'', Phys. Rev. '''140''', A1133 (1965).|
link=https://doi.org/10.1103/PhysRev.140.A1133
}}{{
Reference|key=payne:1992|show={{{1}}}|
bib=M. Payne, M. Teter, D. Allan, T. Arias, J. Joannopoulos, ''Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients'', Rev. Mod. Phys. '''64''', 1045 (1992).|
link=https://doi.org/10.1103/RevModPhys.64.1045
}}{{
Reference|key=hutter:parrinello:2010|show={{{1}}}|
bib=G. Lippert, J. Hutter, M. Parrinello, ''A hybrid Gaussian and plane wave density functional scheme'', Mol. Phys. '''92''' 477 (1997).|
link=https://www.tandfonline.com/doi/abs/10.1080/002689797170220
}}{{
Reference|key=ashcroft:mermin:1976|show={{{1}}}|
bib=N. Ashcroft, N. Mermin, Solid State Physics (First Edition, Harcourt Inc., Orlando, 1976).|
link=https://www.cengage.uk/c/solid-state-physics-1e-ashcroft-mermin/9780357670811/
}}{{
Reference|key=reciprocal:web|show={{{1}}}|
bib=Reciprocal space, https://en.wikipedia.org/ (2025)|
link=https://en.wikipedia.org/wiki/Reciprocal_lattice
}}{{
Reference|key=MO:web|show={{{1}}}|
bib=Molecular orbitals, https://chem.libretexts.org/ (2025)|
link=https://chem.libretexts.org/Bookshelves/General_Chemistry/Map%3A_Chemistry_-_The_Central_Science_(Brown_et_al.)/09%3A_Molecular_Geometry_and_Bonding_Theories/9.07%3A_Molecular_Orbitals
}}{{
Reference|key=bands:web|show={{{1}}}|
bib=Band structure, https://chem.libretexts.org/ (2025)|
link=https://chem.libretexts.org/Bookshelves/Physical_and_Theoretical_Chemistry_Textbook_Maps/Supplemental_Modules_(Physical_and_Theoretical_Chemistry)/Chemical_Bonding/Fundamentals_of_Chemical_Bonding/Band_Structure
}}{{
Reference|key=nagy:jensen:2017|show={{{1}}}|
bib=B. Nagy, F. Jensen, Basis Sets in Quantum Chemistry. In Reviews in Computational Chemistry (eds A.L. Parrill and K.B. Lipkowitz).|
link=https://doi.org/10.1002/9781119356059.ch3
}}{{
Reference|key=helgaker:2000|show={{{1}}}|
bib=T. Helgaker, P. Jørgensen, J. Olsen, Molecular Electronic‐Structure Theory (First Edition, John Wiley and Sons, Ltd., Chichester, 2000).|
link=https://doi.org/10.1002/9781119019572
}}{{
Reference|key=solid:harmonics:web|show={{{1}}}|
bib=Solid harmonics, https://en.wikipedia.org/ (2025)|
link=https://en.wikipedia.org/wiki/Solid_harmonics
}}{{
Reference|key=boys:1950|show={{{1}}}|
bib=S. Boys, ''Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system'', Proc. R. Soc. Lond. '''A200542''' 554 (1950).|
link=http://doi.org/10.1098/rspa.1950.0036
}}{{
Reference|key=obara:saika:1986|show={{{1}}}|
bib=S. Obara, A. Saika, ''Efficient recursive computation of molecular integrals over Cartesian Gaussian functions'', J. Chem. Phys. '''84''' 3963 (1986).|
link=https://doi.org/10.1063/1.450106
}}{{
Reference|key=obara:saika:1988|show={{{1}}}|
bib=S. Obara, A. Saika, ''General recurrence formulas for molecular integrals over Cartesian Gaussian functions'', J. Chem. Phys. '''89''' 1540 (1988).|
link=https://doi.org/10.1063/1.455717
}}{{
Reference|key=basis:set:exchange:web|show={{{1}}}|
bib=Basis set exchange, https://www.basissetexchange.org/ (2025)|
link=https://www.basissetexchange.org/
}}{{
Reference|key=boys:bernardi:1970|show={{{1}}}|
bib=S. Boys, F. Bernardi, ''The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors'', Mol. Phys. '''19''' 553 (1970).|
link=https://doi.org/10.1080/00268977000101561
}}{{
Reference|key=dunning:2000|show={{{1}}}|
bib=T. Dunning, ''A Road Map for the Calculation of Molecular Binding Energies'', J. Phys. Chem. A '''104''' 9062 (2000).|
link=https://doi.org/10.1021/jp001507z
}}{{
Reference|key=andrae:preuss:1990|show={{{1}}}|
bib=D. Andrae, U. Häußermann, M. Dolg, H. Stoll, H. Preuß, ''Energy-adjusted ab initio pseudopotentials for the second and third row transition elements'', Theor. Chim. Acta '''77''' 123 (1990).|
link=https://doi.org/10.1007/BF01114537
}}{{
Reference|key=figgen:stoll:2009|show={{{1}}}|
bib=D. Figgen, K. Peterson, M. Dolg, H. Stoll, ''Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt'', J. Chem. Phys. '''130''' 164108 (2009).|
link=https://doi.org/10.1063/1.3119665
}}{{
Reference|key=dunning:1989|show={{{1}}}|
bib=T. Dunning, ''Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen'', J. Chem. Phys. '''90''' 1007 (1989).|
link=https://doi.org/10.1063/1.456153
}}{{
Reference|key=weigend:ahlrichs:2005|show={{{1}}}|
bib=F. Weigend, R. Ahlrichs, ''Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy'', Phys. Chem. Chem. Phys. '''7''' 3297 (2005).|
link=https://doi.org/10.1039/B508541A
}}{{
Reference|key=jensen:2001|show={{{1}}}|
bib=F. Jensen, ''Polarization consistent basis sets: Principles'', J. Chem. Phys. '''115''' 9113 (2001).|
link=https://doi.org/10.1063/1.1413524
}}{{
Reference|key=scuseria:jcp:2008|show={{{1}}}|
bib=G. Scuseria, T. Henderson, D. Sorensen, ''The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach'', J. Chem. Phys. '''129''' 231101 (2008).|
link=https://doi.org/10.1063/1.3043729
}}{{
Reference|key=henderson:molphys:2010|show={{{1}}}|
bib=T. Henderson, G. Scuseria, ''The connection between self-interaction and static correlation: a random phase approximation perspective'', Mol. Phys. '''108''' 2511 (2010).|
link=https://doi.org/10.1080/00268976.2010.507227
}}{{
Reference|key=harl:prl:2009|show={{{1}}}|
bib=J. Harl, G. Kresse, ''Accurate Bulk Properties from Approximate Many-Body Techniques'', Phys. Rev. Lett. '''103''' 056401 (2009).|
link=https://doi.org/10.1103/PhysRevLett.103.056401
}}{{
Reference|key=ren:scheffler:2012|show={{{1}}}|
bib=X. Ren, P. Rinke, C. Joas, M. Scheffler, ''Random-phase approximation and its applications in computational chemistry and materials science'', J. Mater. Sci. '''47''' 7447 (2012).|
link=https://doi.org/10.1007/s10853-012-6570-4
}}{{
Reference|key=zhang:grueneis:2019|show={{{1}}}|
bib=I. Zhang, A. Grüneis, ''Coupled Cluster Theory in Materials Science'', Front. Mater. '''6''' 123:1 (2019).|
link=https://doi.org/10.3389/fmats.2019.00123
}}{{
Reference|key=gruber:prx:2018|show={{{1}}}|
bib=T. Gruber, K. Liao, T. Tsatsoulis, F. Hummel, A. Grüneis, ''Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit'', Phys. Rev. X '''8''' 021043 (2018).|
link=https://doi.org/10.1103/PhysRevX.8.021043
}}{{
Reference|key=shi:jacs:2023|show={{{1}}}|
bib=B. Shi, A. Zen, V. Kapil, P. Nagy, A. Grüneis, A. Michaelides, ''Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments'', J. Am. Chem. Soc. '''145''' 25372 (2023).|
link=https://doi.org/10.1021/jacs.3c09616
}}{{
Reference|key=foulkes:rmp:2001|show={{{1}}}|
bib=W. Foulkes, L. Mitas, R. Needs, G. Rajagopal, ''Quantum Monte Carlo simulations of solids'', Rev. Mod. Phys. '''77''' 33 (2001).|
link=https://doi.org/10.1103/RevModPhys.73.33
}}{{
Reference|key=taheridehkordi:jcp:2023|show={{{1}}}|
bib=A. Taheridehkordi, M Schlipf, Z. Sukurma, M. Humer, A. Grüneis, G. Kresse, ''Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids'' J. Chem. Phys. '''159''' 044109 (2023).|
link=https://doi.org/10.1063/5.0156657
}}{{
Reference|key=lischka:cr:2018|show={{{1}}}|
bib=H. Lischka, D. Nachtigallová, A. Aquino, P. Szalay, F. Plasser, F. Machado, M. Barbatti, ''Multireference Approaches for Excited States of Molecules'', Chem. Rev. '''118''' 7293 (2018).|
link=https://doi.org/10.1021/acs.chemrev.8b00244
}}{{
Reference|key=festa:jcp:2005|show={{{1}}}|
bib=G. Festa, M. Cossi, V. Barone, G. Cantele, D. Ninno, G. Iadonisi, ''A first-principle study of the adsorption of 1-amino-3-cyclopentene on the (100) silicon surface'', J. Chem. Phys. '''122''' 184714 (2005).|
link=https://doi.org/10.1063/1.1896351
}}{{
Reference|key=tosoni:jcp:2007|show={{{1}}}|
bib=S. Tosoni, C. Tuma, J. Sauer, B. Civalleri, P. Ugliengo, ''A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case'', J. Chem. Phys. '''127''' 154102 (2007).|
link=https://doi.org/10.1063/1.2790019
}}{{
Reference|key=andrews:cpl:1996|show={{{1}}}|
bib=S. Andrews, N. Burton, I. Hillier, J. Holender, M. Gillan, ''Molecular electronic structure calculations employing a plane wave basis: A comparison with Gaussian basis calculations'', Chem. Phys. Lett. '''261''' 521 (1996).|
link=https://doi.org/10.1016/0009-2614(96)00989-X
}}{{
Reference|key=pulay:jcc:2005|show={{{1}}}|
bib=P. Pulay, S. Saebo, M. Malagoli, J. Baker, ''Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules'', J. Comput. Chem. '''26''' 599 (2005).|
link=https://doi.org/10.1002/jcc.20196
}}
}}

Latest revision as of 10:18, 11 April 2025

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 {{cite|key}}.

Mind: Add new citations to the end of this list. Be wary of the whitespace here as it will be introduced to the other document when you include it via the template. A good test is that the preview page should be completely empty and not show any empty lines.
Retrieved from "https://www.vasp.at/wiki/index.php?title=Template:Cite&oldid=30510"