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Physical Review B

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The Journal of Chemical Physics (2)

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Transcorrelated wave-function framework for solids: An application to bulk and defected silicon

Kristoffer Simula ¹, Johannes Hauskrecht¹, Evelin Martine Corvid Christlmaier ¹, Pablo Lopez-Rios¹, Daniel Kats ¹, Denis Usvyat ², and Ali Alavi ^1,3

¹Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany
²Institut für Chemie, Humboldt-Universität zu Berlin, Brook-Taylor-Str. 2, Berlin 12489, Germany
³Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom

An additive reference correction scheme for the transcorrelated method

Johannes Hauskrecht, Kristoffer Simula, Yifan Cheng, Evelin Martine Corvid Christlmaier, Daniel Kats, and Ali Alavi

The Journal of Chemical Physics 165 121101 (2026)

Application of the aperiodic defect model to a negatively charged monovacancy in phosphorene

Charlotte Rickert, Lily Barta, Ernst-Christian Flach, Daniel Kats, and Denis Usvyat

The Journal of Chemical Physics 164 234118 (2026)

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ISSN 2469-9969 (online), 2469-9950 (print).

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