Publications

Yorick Leonard Adrian Schmerwitz, Núria Urgell Ollé, Gianluca Levi, Hannes Jónsson (2024). Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction. Proceedings of the Platform for Advanced Scientific Computing Conference (PASC ’24).

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Elli Selenius, Alec Elías Sigurðarson, Yorick L. A. Schmerwitz, Gianluca Levi (2024). Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States. Journal of Chemical Theory and Computation.

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Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma, Aleksei V. Ivanov, Alireza Taghizadeh, Andrew Peterson, Anubhab Haldar, Asmus Ougaard Dohn, Christian Schäfer, Elvar Örn Jónsson, Eric D. Hermes, Fredrik Andreas Nilsson, Georg Kastlunger, Gianluca Levi, Hannes Jónsson, Hannu Häkkinen, Jakub Fojt, Jiban Kangsabanik, Joachim Sødequist, Jouko Lehtomäki, Julian Heske, Jussi Enkovaara, Kirsten Trøstrup Winther, Marcin Dulak, Marko M. Melander, Martin Ovesen, Martti Louhivuori, Michael Walter, Morten Gjerding, Olga Lopez-Acevedo, Paul Erhart, Robert Warmbier, Rolf Würdemann, Sami Kaappa, Simone Latini, Tara Maria Boland, Thomas Bligaard, Thorbjørn Skovhus, Toma Susi, Tristan Maxson, Tuomas Rossi, Xi Chen, Yorick Leonard A. Schmerwitz, Jakob Schiøtz, Thomas Olsen, Karsten Wedel Jacobsen, Kristian Sommer Thygesen (2024). GPAW: open Python package for electronic-structure calculations. Journal of Chemical Physics.

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Alec E. Sigurðarson, Yorick L. A. Schmerwitz, Dagrún K. V. Tveiten, Gianluca Levi, Hannes Jónsson (2023). Orbital-optimized Density Functional Calculations of Molecular Rydberg Excited States with Real Space Grid Representation and Self-Interaction Correction. Journal of Chemical Physics.

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Aleksei V. Ivanov, Yorick L. A. Schmerwitz, Gianluca Levi, Hannes Jónsson (2023). Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculations. SciPost Physics.

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Yorick L. A. Schmerwitz, Gianluca Levi, Hannes Jónsson (2023). Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following. Journal of Chemical Theory and Computation.

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Tetsuo Katayama, Tae Kyu Choi, Dmitry Khakhulin, Asmus O Dohn, Christopher J. Milne, György Vankó, Zoltán Németh, Frederico A. Lima, Jakub Szlachetko, Tokushi Sato, Shunsuke Nozawa, Shin Ichi Adachi, Makina Yabashi, Thomas J. Penfold, Wojciech Gawelda, Gianluca Levi (2023). Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer. Chemical Science.

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Yorick L. A. Schmerwitz, Aleksei V. Ivanov, Elvar Ö. Jónsson, Hannes Jónsson, Gianluca Levi (2022). Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting. Journal of Physical Chemistry Letters.

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Aleksei V. Ivanov, Gianluca Levi, Elvar Ö. Jónsson, Hannes Jónsson (2021). Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set. Journal of Chemical Theory and Computation.

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Gianluca Levi, Mauro Causà, Luciano Cortese, Piero Salatino, Osvalda Senneca (2020). On how mild oxidation affects the structure of carbons: Comparative analysis by different techniques. Applications in Energy and Combustion Science.

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Gianluca Levi, Aleksei V. Ivanov, Hannes Jónsson (2020). Variational Density Functional Calculations of Excited States via Direct Optimization. Journal of Chemical Theory and Computation.

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Gianluca Levi, Aleksei V. Ivanov, Hannes Jónsson (2020). Variational Calculations of Excited States Via Direct Optimization of Orbitals in DFT. Faraday Discussions.

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Gianluca Levi, Elisa Biasin, Asmus Ougaard Dohn, Hannes Jónsson (2020). On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer. Physical Chemistry Chemical Physics.

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Jan Gerit Brandenburg, Kieron Burke, Emmanuel Fromager, Matteo Gatti, Sara Giarrusso, Nikitas I. Gidopoulos, Paola Gori-Giorgi, Duncan Gowland, Trygve Helgaker, Matthew J. P. Hodgson, Lionel Lacombe, Gianluca Levi, Pierre-François Loos, Neepa T. Maitra, Eduardo Maurina Morais, Nisha Mehta, Filippo Monti, Manasi R. Mulay, Katarzyna Pernal, Lucia Reining, Pina Romaniello, Matthew R. Ryder, Andreas Savin, Dumitru Sirbu, Andrew M. Teale, Alex J. W. Thom, Donald G. Truhlar, Jack Wetherell, Weitao Yang (2020). New approaches to study excited states in density functional theory: general discussion. Faraday Discussions.

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Kristoffer Haldrup, Gianluca Levi, Elisa Biasin, Peter Vester, Mads Goldschmidt Laursen, Frederik Beyer, Kasper Skov Kjær, Tim Brandt van Driel, Tobias Harlang, Asmus O. Dohn, Robert J. Hartsock, Silke Nelson, James M. Glownia, Henrik T. Lemke, Morten Christensen, Kelly J. Gaffney, Niels E. Henriksen, Klaus B. Møller, Martin M. Nielsen (2019). Ultrafast X-Ray Scattering Measurements of Coherent Structural Dynamics on the Ground-State Potential Energy Surface of a Diplatinum Molecule. Physical Review Letters.

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Mátyás Pápai, Mostafa Abedi, Gianluca Levi, Elisa Biasin, Martin M Nielsen, Klaus B Møller (2019). Theoretical Evidence of Solvent-Mediated Excited-State Dynamics in a Functionalized Iron Sensitizer. The Journal of Physical Chemistry C.

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Mostafa Abedi, Gianluca Levi, Diana B Zederkof, Niels Engholm Henriksen, Mátyás Pápai, Klaus B. Møller (2019). Excited-State Solvation Structure of Transition Metal Complexes from Molecular Dynamics Simulations and Assessment of Partial Atomic Charge Methods. Physical Chemistry Chemical Physics.

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Gianluca Levi, Mátyás Pápai, Niels E Henriksen, Asmus O Dohn, Klaus B Møller (2018). Solution structure and ultrafast vibrational relaxation of the PtPOP complex revealed by ∆SCF-QM/MM Direct Dynamics simulations. Journal of Physical Chemistry C.

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Elisa Biasin, Tim Brandt van Driel, Gianluca Levi, Mads G Laursen, Asmus O Dohn, Asbjørn Moltke, Peter Vester, Frederik B. K. Hansen, Kasper S Kjaer, Tobias Harlang, Robert Hartsock, Morten Christensen, Kelly J. Gaffney, Niels E. Henriksen, Klaus B. Møller, Kristoffer Haldrup, Martin M Nielsen (2018). Anisotropy enhanced X-ray scattering from solvated transition metal complexes research papers. Journal of Synchrotron Radiation.

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Gianluca Levi, Mauro Causà, Paolo Lacovig, Piero Salatino, Osvalda Senneca (2017). Mechanism and Thermochemistry of Coal Char Oxidation and Desorption of Surface Oxides. Energy & Fuels.

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Asmus O. Dohn, Elvar Ö Jónsson, Gianluca Levi, Jens J. Mortensen, Olga Lopez-Acevedo, Kristian S. Thygesen, Karsten W. Jacobsen, Jens Ulstrup, Niels E. Henriksen, Klaus B. Møller, Hannes Jónsson (2017). Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex. J. Chem. Theory Comput..

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Gianluca Levi, Osvalda Senneca, Mauro Causà, Piero Salatino, Paolo Lacovig, Silvano Lizzit (2015). Probing the chemical nature of surface oxides during coal char oxidation by high-resolution XPS. Carbon.

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