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Reference|key=riemelmoser:jcp:2020|show={{{1}}}| | Reference|key=riemelmoser:jcp:2020|show={{{1}}}| | ||
bib=S. Riemelmoser, M. Kaltak, and G. Kresse, | bib=S. Riemelmoser, M. Kaltak, and G. Kresse, J. Chem. Phys. '''152(13)''', 134103 (2020).| | ||
link=https://doi.org/10.1063/5.0002246 | link=https://doi.org/10.1063/5.0002246 | ||
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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, ''Workhorse minimally empirical dispersion-corrected density functional with tests for weakly bound systems: | 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: r²SCAN+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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link=http://dx.doi.org/10.1021/acs.jpclett.6b00780 | link=http://dx.doi.org/10.1021/acs.jpclett.6b00780 | ||
}}{{ | |||
Reference|key=speelman:jcp:2025|show={{{1}}}| | |||
bib=T. Speelman, M.-T. Huebsch, R.W.A. Havenith, M. Marsman, G.A. de Wijs, ''NMR chemical shielding for solid-state systems using spin-orbit coupled ZORA GIPAW'', J. Chem. Phys. '''163''', 104115 (2025).| | |||
link=https://doi.org/10.1063/5.0278794 | |||
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Reference|key=lenthe:jcp:1993|show={{{1}}}| | |||
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Reference|key=gilewicz:kryakin:2003|show={{{1}}}| | |||
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Reference|key=tran:arxiv:2026|show={{{1}}}| | |||
bib=F. Tran, S. Lehtola, S. Pittalis, and M. A. L. Marques, ''Semi-Local Exchange-Correlation Approximations in Density Functional Theory'', arXiv '''2602.17333''' (2026).| | |||
link=https://doi.org/10.48550/arXiv.2602.17333 | |||
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Reference|key=kaltak:prb:2025|show={{{1}}}| | |||
bib=M. Kaltak, A. Hampel, M. Schlipf, I. R. Reddy, B. Kim and G. Kresse, Phys. Rev. B '''112''', 245102 (2025).|link=https://doi.org/10.1103/m3gh-g6r6 | |||
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Reference|key=kaltak:prb:2025:2|show={{{1}}}| | |||
bib=M. Kaltak, I. R. Reddy and B. Kim, Phys. Rev. B '''111''', 195144 (2025).|link=https://doi.org/10.1103/PhysRevB.111.195144 | |||
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Reference|key=liborio:jcp:2018|show={{{1}}}| | |||
bib=L. Liborio, S. Sturniolo, and D. Jochym, ''Computational prediction of muon stopping sites using ab initio random structure searching (AIRSS)'', J. Chem. Phys. '''148''', 134114 (2018).| | |||
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Reference|key=angyan:jpa:2006|show={{{1}}}| | |||
bib=J. G. Ángyán, I. Gerber, and M. Marsman, ''Spherical harmonic expansion of short-range screened Coulomb interactions'', J. Phys. A: Math. Gen. '''39''', 8613 (2006).| | |||
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Reference|key=louie:prb:1982|show={{{1}}}| | |||
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Reference|key=bucko:studt:jctc:2021|show={{{1}}}| | |||
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Reference|key=bucko:studt:jctc:2023|show={{{1}}}| | |||
bib=J. Amsler, P. N. Plessow, F. Studt, T. Bucko, ''Anharmonic Correction to Free Energy Barriers from DFT-Based Molecular Dynamics Using Constrained Thermodynamic Integration'', J. Chem. Theory Comput. '''19''', 2455-2468 (2023).| | |||
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Reference|key=kirkwood:jcp:1935|show={{{1}}}| | |||
bib=J. Kirkwood, ''Statistical Mechanics of Fluid Mixtures'', J. Chem. Phys. '''3''', 300–313 (1935).| | |||
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Reference|key=giustino:interpol:2007|show={{{1}}}| | |||
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Reference|key=verdi:froehlich:2015|show={{{1}}}| | |||
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Reference|key=marzari:mlwf:2012|show={{{1}}}| | |||
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Reference|key=engel:thesis:2023|show={{{1}}}| | |||
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bib=Ş. Altındal, H. Kanbur, A. Tataroğlu, and M.M. Bülbül, ''The barrier height distribution in identically prepared Al/p-Si Schottky diodes with the native interfacial insulator layer (SiO2)'', Physica B: Condensed Matter '''399''', 146-154 (2007).| | |||
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bib=R. Martin, L. Reining, D. Ceperley, ''Interacting Electrons: Theory and Computational Approaches'', Cambridge University Press (2016).| | |||
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Reference|key=marianetti:kotliar:2006|show={{{1}}}| | |||
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Reference|key=turkowski:book:2021|show={{{1}}}| | |||
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}} | }} | ||
Latest revision as of 10:41, 14 April 2026
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