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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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bib=E. van Lenthe, E. J. Baerends, and J. G. Snijders, ''Relativistic regular two-component Hamiltonians'', J. Chem. Phys. '''99''', 4597 (1993).| | bib=E. van Lenthe, E. J. Baerends, and J. G. Snijders, ''Relativistic regular two-component Hamiltonians'', J. Chem. Phys. '''99''', 4597 (1993).| | ||
link=https://doi.org/10.1063/1.466059 | link=https://doi.org/10.1063/1.466059 | ||
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Reference|key=gilewicz:kryakin:2003|show={{{1}}}| | |||
bib=J. Gilewicz, Y. Kryakin, ''Froissart doublets in Padé approximation in the case of polynomial noise'', J. Comput. Appl. Math. '''153''', 235 (2003).| | |||
link=https://doi.org/10.1016/S0377-0427(02)00674-X | |||
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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).| | |||
link=https://doi.org/10.1063/1.5024450 | |||
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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).| | |||
link=http://dx.doi.org/10.1088/0305-4470/39/27/005 | |||
}}{{ | |||
Reference|key=louie:prb:1982|show={{{1}}}| | |||
bib=S. G. Louie, S. Froyen, and M. L. Cohen, ''Nonlinear ionic pseudopotentials in spin-density-functional calculations'', Phys. Rev. B '''26''', 1738 (1982).|link=https://doi.org/10.1103/PhysRevB.26.1738 | |||
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Reference|key=bucko:studt:jctc:2021|show={{{1}}}| | |||
bib=J. Amsler, P. N. Plessow, F. Studt, T. Bucko, ''Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration'', J. Chem. Theory Comput. '''17''', 1155-1169 (2021).| | |||
link=https://doi.org/10.1021/acs.jctc.0c01022 | |||
}}{{ | |||
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).| | |||
link=https://doi.org/10.1021/acs.jctc.3c00169 | |||
}}{{ | |||
Reference|key=kirkwood:jcp:1935|show={{{1}}}| | |||
bib=J. Kirkwood, ''Statistical Mechanics of Fluid Mixtures'', J. Chem. Phys. '''3''', 300–313 (1935).| | |||
link=https://doi.org/10.1063/1.1749657 | |||
}}{{ | |||
Reference|key=giustino:interpol:2007|show={{{1}}}| | |||
bib=F. Giustino, M. L. Cohen, and S. G. Louie, ''Electron-phonon interaction using Wannier functions'', Phys. Rev. B '''76''', 165108 (2007).| | |||
link=https://doi.org/10.1103/PhysRevB.76.165108 | |||
}}{{ | |||
Reference|key=verdi:froehlich:2015|show={{{1}}}| | |||
bib=C. Verdi and F. Giustino, ''Fröhlich Electron-Phonon Vertex from First Principles'', Phys. Rev. Lett. '''115''', 176401 (2015).| | |||
link=https://doi.org/10.1103/PhysRevLett.115.176401 | |||
}}{{ | |||
Reference|key=marzari:mlwf:2012|show={{{1}}}| | |||
bib=N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza, and D. Vanderbilt, ''Maximally localized Wannier functions: Theory and applications'', Rev. Mod. Phys. '''84''', 1419 (2012).| | |||
link=https://doi.org/10.1103/RevModPhys.84.1419 | |||
}}{{ | |||
Reference|key=engel:thesis:2023|show={{{1}}}| | |||
bib=M. Engel, ''Electron-phonon interactions using the projector augmented-wave method'', Thesis (2023).| | |||
link=https://utheses.univie.ac.at/detail/67226/ | |||
}}{{ | |||
Reference|key=wannier:physrev:1937|show={{{1}}}| | |||
bib=G. H. Wannier, ''The Structure of Electronic Excitation Levels in Insulating Crystals'', Phys. Rev. '''52''', 191 (1937).| | |||
link=https://link.aps.org/doi/10.1103/PhysRev.52.191 | |||
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Reference|key=brouder:prl:2007|show={{{1}}}| | |||
bib=C. Brouder, G. Panati, M. Calandra, C. Mourougane, and N. Marzari, ''Exponential Localization of Wannier Functions in Insulators'', Phys. Rev. Lett. '''98''', 046402 (2007).| | |||
link=https://doi.org/10.1103/PhysRevLett.98.046402 | |||
}} | }} | ||
Latest revision as of 11:29, 20 March 2026
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