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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 114, 2016 - Issue 7-8: Special Issue in honour of Andreas Savin
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Development and Application of Electronic-Structure Methods

Combining linear interpolation with extrapolation methods in range-separated ensemble density functional theory

Bruno SenjeanLaboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, Strasbourg, FranceORCID Iconhttps://orcid.org/0000-0003-1706-015XView further author information
ORCID Icon,
Erik D. HedegårdLaboratory of Physical Chemistry, ETH Zürich, Zürich, SwitzerlandView further author information
,
Md. Mehboob AlamLaboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, Strasbourg, FranceView further author information
,
Stefan KnechtLaboratory of Physical Chemistry, ETH Zürich, Zürich, SwitzerlandView further author information
&
Emmanuel FromagerLaboratoire de Chimie Quantique, Institut de Chimie, CNRS/Université de Strasbourg, Strasbourg, FranceCorrespondence[email protected]
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Pages 968-981 | Received 29 Sep 2015, Accepted 09 Nov 2015, Published online: 15 Dec 2015

Citations (15)

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Elisa Rebolini, Andrew M. Teale, Trygve Helgaker, Andreas Savin & Julien Toulouse. (2018) Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection. Molecular Physics 116:11, pages 1443-1451.
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Bastien Mussard & Julien Toulouse. (2017) Fractional-charge and fractional-spin errors in range-separated density-functional theory. Molecular Physics 115:1-2, pages 161-173.
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Articles from other publishers (13)

Filip Cernatic, Bruno Senjean, Vincent Robert & Emmanuel Fromager. (2021) Ensemble Density Functional Theory of Neutral and Charged Excitations. Topics in Current Chemistry 380:1.
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Clotilde Marut, Bruno Senjean, Emmanuel Fromager & Pierre-François Loos. (2020) Weight dependence of local exchange–correlation functionals in ensemble density-functional theory: double excitations in two-electron systems. Faraday Discussions 224, pages 402-423.
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Andreas Savin. (2020) Models and corrections: Range separation for electronic interaction—Lessons from density functional theory. The Journal of Chemical Physics 153:16.
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Pierre-François Loos & Emmanuel Fromager. (2020) A weight-dependent local correlation density-functional approximation for ensembles. The Journal of Chemical Physics 152:21.
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Saad Khan, Simon Parkinson, Na Liu & Liam Grant. (2020) Low-cost fitness and activity trackers for biometric authentication. Journal of Cybersecurity 6:1.
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Yuan Ting Yan, Zeng Bao Wu, Xiu Quan Du, Jie Chen, Shu Zhao & Yan Ping Zhang. (2019) A three-way decision ensemble method for imbalanced data oversampling. International Journal of Approximate Reasoning 107, pages 1-16.
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Anthony Ferté, Emmanuel Giner & Julien Toulouse. (2019) Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density. The Journal of Chemical Physics 150:8.
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Soumen Ghosh, Pragya Verma, Christopher J. Cramer, Laura Gagliardi & Donald G. Truhlar. (2018) Combining Wave Function Methods with Density Functional Theory for Excited States. Chemical Reviews 118:15, pages 7249-7292.
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Killian Deur, Laurent Mazouin, Bruno Senjean & Emmanuel Fromager. (2018) Exploring weight-dependent density-functional approximations for ensembles in the Hubbard dimer. The European Physical Journal B 91:7.
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Justin C. Smith, Francisca Sagredo & Kieron Burke. 2018. Frontiers of Quantum Chemistry. Frontiers of Quantum Chemistry 249 271 .
Md. Mehboob Alam, Killian Deur, Stefan Knecht & Emmanuel Fromager. (2017) Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states. The Journal of Chemical Physics 147:20.
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Md. Mehboob Alam, Stefan Knecht & Emmanuel Fromager. (2016) Ghost-interaction correction in ensemble density-functional theory for excited states with and without range separation. Physical Review A 94:1.
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Mickaël Hubert, Erik D. Hedegård & Hans Jørgen Aa. Jensen. (2016) Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules. Journal of Chemical Theory and Computation 12:5, pages 2203-2213.
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