About us

Who we are

SIMUNE is a software manufacturing company producing scientific software solutions based on quantum mechanical and atomistic approaches.

SIMUNE was launched in 2014 as a joint venture of a group of world-known scientific experts and the Nanoscience Cooperative Research Center CIC nanoGUNE (www.nanogune.eu).

What we do

SIMUNE produces unique software solutions implementing the latest scientific achievements and code it for simplified use in industrial applications.

Since 2016 SIMUNE has been offering solutions to semiconductor, automotive, chemical, green energy industries.

SIMUNE has a close collaboration with the academic community adopting the latest scientific achievements for commercial software products.

SIMUNE secures the longevity of open-source codes conceived in academic environment and provides professional support to industry.


ASAP distributors over the world.

Our Partners

Over time SIMUNE has established partnerships with many industrial and academic institutions.

Research & Training

SIMUNE is involved in a number of National and EU-funded projects.


  • F. Marchesin, P. Koval,Y. Pouillon, I. Lebedeva, A. García, M. García-Mota, A. Kimmel “Atomistic Simulation Advanced Platform (ASAP) for materials modelling with ab initio methods”, Psi-k conference 2022, Lausanne (Switzerland), abstract book.
  • J.-X. You, P. Koval, M. García-Mota, A. Kimmel, Z.Zanolli, P. Ordejon “Enhancing topological properties in TMDs by adsorbed
    magnetic species”, Psi-k conference 2022, Lausanne (Switzerland), abstract book.
  • Micael J. T. Oliveira et al. “The CECAM electronic structure library and the modular software development paradigm”, The Journal of Chemical Physics 153, 024117 (2020) https://doi.org/10.1063/5.0012901.
  • Alberto García et al. “Siesta: Recent developments and applications”, The Journal of Chemical Physics 152, 204108 (2020) https://doi.org/10.1063/5.0005077.
  • Peter Koval, Mathias Per Ljungberg, Moritz Müller and Daniel Sánchez-Portal “Toward Efficient GW Calculations Using Numerical Atomic Orbitals: Benchmarking and Application to Molecular Dynamics Simulations”, Journal of Chemical Theory and Computation 15, 8 (2019), https://doi.org/10.1021/acs.jctc.9b00436.
  • Peter Koval, Marc Barbry and DanielSánchez-Portal “PySCF-NAO: An efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals”, Computer Physics Communications 236, 0010-4655 (2019), https://doi.org/10.1016/j.cpc.2018.08.004.

The Team

Daniel Simo
Daniel SimoChief Executive Officer
Dr. Mónica García-Mota
Dr. Mónica García-MotaScientific Director
Dr. Federico Marchesin
Dr. Federico MarchesinProduct Manager
Dr. Yann Pouillon
Dr. Yann PouillonInnovation Architect
Dr. Peter Koval
Dr. Peter KovalSimulation Software Code Developer
Dr. Irina Lebedeva
Dr. Irina LebedevaSimulation Software Code Developer
Yavar Taghipour Azar
Yavar Taghipour AzarSimulation Software Code Developer


Myshkin Tejas Deepak Ingawale
Myshkin Tejas Deepak Ingawale
ICN2 Collaboration

Board of Experts

Prof. Emilio Artacho
Prof. Emilio ArtachoHead of the Theory group at nanoGUNE and Professor of Theoretical Mineral Physics at the Cavendish Laboratory of the University of Cambridge
Prof. Pablo Ordejón
Prof. Pablo OrdejónDirector of the Institut Catalá de Nanociència I Nanotecnologia (ICN2) and Head of the Theory and Simulation Group
Prof. Juan José Palacios
Prof. Juan José PalaciosAssociate Professor of Condensed Matter Physics at the Autonomous University of Madrid (UAM)
Prof. José María Soler
Prof. José María SolerProfessor at the Autonomous University of Madrid (UAM)
Prof. Francisco J. Garcia Vidal
Prof. Francisco J. Garcia VidalProfessor of Condensed Matter Physics at the Autonomous University of Madrid (UAM)