Stefano Battaglia

Senior Researcher

Publications

View by:

- Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC
  
  Franz Pöschel, Johann Pototschnig, Frederick Stein, A. Knüpfer, Thijs Vogels, Stefano Battaglia, Sebastian Ehlert, Jürg Hutter, T. D. Kühne
  
  August 2026
  
  arXiv | August 2026
  
  Publication
- Molecular Implementation of the Machine-Learned SkalaExchange–Correlation Functional in CP2K through GauXC
  
  Franz Poschel, Johann Pototschnig, Frederick Stein, Andreas Knupfer, Thijs Vogels, Stefano Battaglia, Sebastian Ehlert, Jurg Hutter, Thomas D. Kuhne
  
  August 2026
  
  Project
- CP2K: An electronic structure and molecular dynamics software package – Dynamics, Transport, and Spectroscopic Response
  
  Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty, Beliz Sertcan Gökmen, M. Graml, Štěpán Marek, Rita Tyagi, Frederick Stein, Johann V. Potoschnig, Augustin Bussy, Christian S Ahart, Zehua Chen, Linnéa Andersson, Zdeněk Futera, Filip Ivanović, Margherita Buraschi, Christoph Schran, R. Pasquier, Leonard Prokisch, Bibek Samal, Jelena Schmitz, S. S. Shanbhag, H. Forbert, O. Schütt, Franz Pöschl, Sebastian Ehlert, Stefano Battaglia, M. Nottoli, Benjamin Stamm, Vamsee K. Voora, Rustam Z. Khaliullin, S. Chulkov, M. Watkins, C. Cucinotta, Jochen Blumberger, Chao Zhang, Yang Yang, D. Marx, M. Krack, Jürg Hutter, M. Iannuzzi, T. D. Kühne
  
  July 2026
  
  arXiv | July 2026
  
  Publication
- Fast evaluation of unbiased atomic forces in ab initio variational Monte Carlo via the Lagrangian technique.
  
  Kousuke Nakano, Stefano Battaglia, Jürg Hutter
  
  The Journal of chemical physics | November 2025, Vol 164 12
  
  Publication Publication
- Extensive Band Gap Tunability in Covalent Organic Frameworks via Metal Intercalation and High Pressure
  
  Michelle Ernst, J. Hutter, Stefano Battaglia
  
  The Journal of Physical Chemistry Letters | July 2025, Vol 16: pp. 7398-7405
  
  Publication Publication

- Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC
  
  Franz Pöschel, Johann Pototschnig, Frederick Stein, A. Knüpfer, Thijs Vogels, Stefano Battaglia, Sebastian Ehlert, Jürg Hutter, T. D. Kühne
  
  August 2026
  
  arXiv | August 2026
  
  Publication
- Molecular Implementation of the Machine-Learned SkalaExchange–Correlation Functional in CP2K through GauXC
  
  Franz Poschel, Johann Pototschnig, Frederick Stein, Andreas Knupfer, Thijs Vogels, Stefano Battaglia, Sebastian Ehlert, Jurg Hutter, Thomas D. Kuhne
  
  August 2026
  
  Project
- CP2K: An electronic structure and molecular dynamics software package – Dynamics, Transport, and Spectroscopic Response
  
  Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty, Beliz Sertcan Gökmen, M. Graml, Štěpán Marek, Rita Tyagi, Frederick Stein, Johann V. Potoschnig, Augustin Bussy, Christian S Ahart, Zehua Chen, Linnéa Andersson, Zdeněk Futera, Filip Ivanović, Margherita Buraschi, Christoph Schran, R. Pasquier, Leonard Prokisch, Bibek Samal, Jelena Schmitz, S. S. Shanbhag, H. Forbert, O. Schütt, Franz Pöschl, Sebastian Ehlert, Stefano Battaglia, M. Nottoli, Benjamin Stamm, Vamsee K. Voora, Rustam Z. Khaliullin, S. Chulkov, M. Watkins, C. Cucinotta, Jochen Blumberger, Chao Zhang, Yang Yang, D. Marx, M. Krack, Jürg Hutter, M. Iannuzzi, T. D. Kühne
  
  July 2026
  
  arXiv | July 2026
  
  Publication
- Fast evaluation of unbiased atomic forces in ab initio variational Monte Carlo via the Lagrangian technique.
  
  Kousuke Nakano, Stefano Battaglia, Jürg Hutter
  
  The Journal of chemical physics | November 2025, Vol 164 12
  
  Publication Publication
- Extensive Band Gap Tunability in Covalent Organic Frameworks via Metal Intercalation and High Pressure
  
  Michelle Ernst, J. Hutter, Stefano Battaglia
  
  The Journal of Physical Chemistry Letters | July 2025, Vol 16: pp. 7398-7405
  
  Publication Publication
- Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC
  
  Franz Pöschel, Johann Pototschnig, Frederick Stein, A. Knüpfer, Thijs Vogels, Stefano Battaglia, Sebastian Ehlert, Jürg Hutter, T. D. Kühne
  
  August 2026
  
  arXiv | August 2026
  
  Publication
- CP2K: An electronic structure and molecular dynamics software package – Dynamics, Transport, and Spectroscopic Response
  
  Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty, Beliz Sertcan Gökmen, M. Graml, Štěpán Marek, Rita Tyagi, Frederick Stein, Johann V. Potoschnig, Augustin Bussy, Christian S Ahart, Zehua Chen, Linnéa Andersson, Zdeněk Futera, Filip Ivanović, Margherita Buraschi, Christoph Schran, R. Pasquier, Leonard Prokisch, Bibek Samal, Jelena Schmitz, S. S. Shanbhag, H. Forbert, O. Schütt, Franz Pöschl, Sebastian Ehlert, Stefano Battaglia, M. Nottoli, Benjamin Stamm, Vamsee K. Voora, Rustam Z. Khaliullin, S. Chulkov, M. Watkins, C. Cucinotta, Jochen Blumberger, Chao Zhang, Yang Yang, D. Marx, M. Krack, Jürg Hutter, M. Iannuzzi, T. D. Kühne
  
  July 2026
  
  arXiv | July 2026
  
  Publication
- Fast evaluation of unbiased atomic forces in ab initio variational Monte Carlo via the Lagrangian technique.
  
  Kousuke Nakano, Stefano Battaglia, Jürg Hutter
  
  The Journal of chemical physics | November 2025, Vol 164 12
  
  Publication Publication
- Extensive Band Gap Tunability in Covalent Organic Frameworks via Metal Intercalation and High Pressure
  
  Michelle Ernst, J. Hutter, Stefano Battaglia
  
  The Journal of Physical Chemistry Letters | July 2025, Vol 16: pp. 7398-7405
  
  Publication Publication

- Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC
  
  Franz Pöschel, Johann Pototschnig, Frederick Stein, A. Knüpfer, Thijs Vogels, Stefano Battaglia, Sebastian Ehlert, Jürg Hutter, T. D. Kühne
  
  August 2026
  
  arXiv | August 2026
  
  Publication
- CP2K: An electronic structure and molecular dynamics software package – Dynamics, Transport, and Spectroscopic Response
  
  Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty, Beliz Sertcan Gökmen, M. Graml, Štěpán Marek, Rita Tyagi, Frederick Stein, Johann V. Potoschnig, Augustin Bussy, Christian S Ahart, Zehua Chen, Linnéa Andersson, Zdeněk Futera, Filip Ivanović, Margherita Buraschi, Christoph Schran, R. Pasquier, Leonard Prokisch, Bibek Samal, Jelena Schmitz, S. S. Shanbhag, H. Forbert, O. Schütt, Franz Pöschl, Sebastian Ehlert, Stefano Battaglia, M. Nottoli, Benjamin Stamm, Vamsee K. Voora, Rustam Z. Khaliullin, S. Chulkov, M. Watkins, C. Cucinotta, Jochen Blumberger, Chao Zhang, Yang Yang, D. Marx, M. Krack, Jürg Hutter, M. Iannuzzi, T. D. Kühne
  
  July 2026
  
  arXiv | July 2026
  
  Publication
- Fast evaluation of unbiased atomic forces in ab initio variational Monte Carlo via the Lagrangian technique.
  
  Kousuke Nakano, Stefano Battaglia, Jürg Hutter
  
  The Journal of chemical physics | November 2025, Vol 164 12
  
  Publication Publication
- Extensive Band Gap Tunability in Covalent Organic Frameworks via Metal Intercalation and High Pressure
  
  Michelle Ernst, J. Hutter, Stefano Battaglia
  
  The Journal of Physical Chemistry Letters | July 2025, Vol 16: pp. 7398-7405
  
  Publication Publication
- Molecular Implementation of the Machine-Learned SkalaExchange–Correlation Functional in CP2K through GauXC
  
  Franz Poschel, Johann Pototschnig, Frederick Stein, Andreas Knupfer, Thijs Vogels, Stefano Battaglia, Sebastian Ehlert, Jurg Hutter, Thomas D. Kuhne
  
  August 2026
  
  Project

Stefano Battaglia

Publications

Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC

Molecular Implementation of the Machine-Learned SkalaExchange–Correlation Functional in CP2K through GauXC

CP2K: An electronic structure and molecular dynamics software package – Dynamics, Transport, and Spectroscopic Response

Fast evaluation of unbiased atomic forces in ab initio variational Monte Carlo via the Lagrangian technique.

Extensive Band Gap Tunability in Covalent Organic Frameworks via Metal Intercalation and High Pressure

Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC

Molecular Implementation of the Machine-Learned SkalaExchange–Correlation Functional in CP2K through GauXC

CP2K: An electronic structure and molecular dynamics software package – Dynamics, Transport, and Spectroscopic Response

Fast evaluation of unbiased atomic forces in ab initio variational Monte Carlo via the Lagrangian technique.

Extensive Band Gap Tunability in Covalent Organic Frameworks via Metal Intercalation and High Pressure

Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC

CP2K: An electronic structure and molecular dynamics software package – Dynamics, Transport, and Spectroscopic Response

Fast evaluation of unbiased atomic forces in ab initio variational Monte Carlo via the Lagrangian technique.

Extensive Band Gap Tunability in Covalent Organic Frameworks via Metal Intercalation and High Pressure

Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC

CP2K: An electronic structure and molecular dynamics software package – Dynamics, Transport, and Spectroscopic Response

Fast evaluation of unbiased atomic forces in ab initio variational Monte Carlo via the Lagrangian technique.

Extensive Band Gap Tunability in Covalent Organic Frameworks via Metal Intercalation and High Pressure

Molecular Implementation of the Machine-Learned SkalaExchange–Correlation Functional in CP2K through GauXC

Contact Stefano Battaglia

Microsoft Research AI for Science