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Variational density functional calculations of excited states via direct optimization
Author / Creator:Levi, Gianluca ; Ivanov, Aleksei V ; Jónsson, Hannes
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2020-08
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Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculations
Author / Creator:Ivanov, Aleksei V ; Schmerwitz, Yorick L A ; Levi, Gianluca ; Jónsson, Hannes
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2023-07
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Orbital-optimized versus time-dependent density functional calculations of intramolecular charge transfer excited states
Author / Creator:Selenius, Elli ; Alec Elías Sigurdarson ; Schmerwitz, Yorick L A ; Levi, Gianluca
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2024-05
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Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane Wave Basis Set
Author / Creator:Ivanov, Aleksei V ; Levi, Gianluca ; Jónsson, Elvar Ö ; Jónsson, Hannes
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2021-05
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Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting
Author / Creator:Schmerwitz, Yorick L A ; Ivanov, Aleksei V ; Jónsson, Elvar Ö ; Jónsson, Hannes ; Levi, Gianluca
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2023-02
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Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following
Author / Creator:Schmerwitz, Yorick L A ; Levi, Gianluca ; Jónsson, Hannes
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2023-02
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Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction
Author / Creator:Yorick Leonard Adrian Schmerwitz ; Núria Urgell Ollé ; Levi, Gianluca ; Jónsson, Hannes
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2024-02
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Orbital-optimized Density Functional Calculations of Molecular Rydberg Excited States with Real Space Grid Representation and Self-Interaction Correction
Author / Creator:Sigurðarson, Alec E ; Schmerwitz, Yorick L A ; Dagrún K V Tveiten ; Levi, Gianluca ; Jónsson, Hannes
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2023-10
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Fine Tuning of the Rotational Rate of Light-Driven, Second Generation Molecular Motors by Fluorine Substitutions
Author / Creator:Tambovtsev, Ivan ; Schmerwitz, Yorick L A ; Levi, Gianluca ; Darmoroz, Darina D ; Nesterov, Pavel V ; Orlova, Tetiana ; Jónsson, Hannes
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2024-06
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Revisiting N\(_2\) with Neural-Network-Supported CI
Author / Creator:Schmerwitz, Yorick L A ; Thirion, Louis ; Levi, Gianluca ; Jónsson, Elvar Ö ; Bilous, Pavlo ; Jónsson, Hannes ; Hansmann, Philipp
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2024-06
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GPAW: An open Python package for electronic-structure calculations
Author / Creator:Mortensen, Jens Jørgen ; Ask Hjorth Larsen ; Kuisma, Mikael ; Ivanov, Aleksei V ; Taghizadeh, Alireza ; Peterson, Andrew ; Haldar, Anubhab ; Asmus Ougaard Dohn ; Schäfer, Christian ; Elvar Örn Jónsson ; Hermes, Eric D ; Nilsson, Fredrik Andreas ; Kastlunger, Georg ; Levi, Gianluca ; Jónsson, Hannes ; Häkkinen, Hannu ; Fojt, Jakub ; Kangsabanik, Jiban ; Sødequist, Joachim ; Lehtomäki, Jouko ; Heske, Julian ; Enkovaara, Jussi ; Winther, Kirsten Trøstrup ; Dulak, Marcin ; Melander, Marko M ; Ovesen, Martin ; Louhivuori, Martti ; Walter, Michael ; Gjerding, Morten ; Lopez-Acevedo, Olga ; Erhart, Paul ; Warmbier, Robert ; Würdemann, Rolf ; Kaappa, Sami ; Latini, Simone ; Boland, Tara Maria ; Bligaard, Thomas ; Skovhus, Thorbjørn ; Toma Susi ; Maxson, Tristan ; Rossi, Tuomas ; Chen, Xi ; Yorick Leonard A Schmerwitz ; Schiøtz, Jakob ; Olsen, Thomas ; Karsten Wedel Jacobsen ; Kristian Sommer Thygesen
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2024-04
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Excited-State Solvation Structure of Transition Metal Complexes from Molecular Dynamics Simulations and Assessment of Partial Atomic Charge Methods
Author / Creator:Abedi, Mostafa ; Levi, Gianluca ; Zederkof, Diana B ; Henriksen, Niels E ; Pápai, Mátyás ; Møller, Klaus B
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2018-12
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Anisotropy enhanced X-ray scattering from solvated transition metal complexes
Author / Creator:Biasin, Elisa ; van Driel, Tim B ; Levi, Gianluca ; Laursen, Mads G ; Dohn, Asmus O ; Molkte, Asbjørn ; Vester, Peter ; Hansen, Frederik B K ; Kjaer, Kasper S ; Harlang, Tobias ; Hartsock, Robert ; Christensen, Morten ; Gaffney, Kelly J ; Henriksen, Niels E ; Møller, Klaus B ; Haldrup, Kristoffer ; Nielsen, Martin M
Publisher:Ithaca: Cornell University Library, arXiv.org
Journal title:arXiv.org, 2018-01
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Variational density functional calculations of excited states via direct optimization

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Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculations

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Orbital-optimized versus time-dependent density functional calculations of intramolecular charge transfer excited states

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Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane Wave Basis Set

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Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting

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Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following

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Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction

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Orbital-optimized Density Functional Calculations of Molecular Rydberg Excited States with Real Space Grid Representation and Self-Interaction Correction

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Fine Tuning of the Rotational Rate of Light-Driven, Second Generation Molecular Motors by Fluorine Substitutions

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Revisiting N\(_2\) with Neural-Network-Supported CI

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GPAW: An open Python package for electronic-structure calculations

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Excited-State Solvation Structure of Transition Metal Complexes from Molecular Dynamics Simulations and Assessment of Partial Atomic Charge Methods

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Anisotropy enhanced X-ray scattering from solvated transition metal complexes

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