2024 Simulation of Chemical Dynamics, University of Vienna, Austria

2024 Computer Training for Simulation of Chemical Dynamics, University

2024 Research Examples in Chemical Dynamics, University of Vienna, Austria

2024 Journal Club, University of Vienna, Austria

My research interests include the development and implementation of nonadiabatic dynamics methods, their application to simulating photochemical processes, and the use of quantum algorithms in nonadiabatic dynamics.

• Fortran 90/95/08 programming;
• Python programming;
• Bash scripting;
• Latex;
• Linux and Windows operational system.

CODES CONTRIBUTIONS

• EXASH – EXciton Approach for Surface Hopping dynamics
  • Authors: Eduarda Sangiogo Gil (main developer), Giovanni Granucci.
  • Software package for simulating excited-state dynamics in multichromophoric systems using exciton models.
  • Repository: https://gitlab.com/e.sangiogogil/exash-excitonic-approach-for-surface-hoppingdynamics
• Newton-X
  • Publication: Barbatti, M., Bondanza, M., Crespo-Otero, R., Demoulin, B., Dral, P. O., Granucci, G., Kossoski, F., Lischka, H., Mennucci, B., Mukherjee, S., Pederzoli, M., Persico, M., Pinheiro Jr, M., Pittner, J., Plasser, F., Sangiogo Gil, E., & Stojanovic, L. (2022). Newton-X platform: New software developments for surface hopping and nuclear ensembles.Journal of Chemical Theory and Computation, 18(11), 6851. DOI: 10.1021/acs.jctc.2c00804
• MOPAC-PI: A program for excited state dynamics simulations based on nonadiabatic trajectories and semiempirical electronic structure calculations
  • Authors: Giovanni Granucci, Maurizio Persico, Davide Accomasso, Eduarda Sangiogo Gil, Stefano Corni, Jacopo Fregoni, Teodoro Latino, Marina Tesi, Alessandro Toniolo.
  • Repository: gitlab.com/granucci/mopacpi
• G-CTMQC
  • Author: Federica Agostini.
  • Contributors: Emanuele Marsili, Francesco Talotta, Carlotta Pieroni, Lea M. Ibele, Eduarda Sangiogo Gil.
  • Repository:https://gitlab.com/agostini.work/g-ctmqc.
•  SHARC
  • Implementation of an interface with MOPAC-PI and implementation of routines to perform nonadiabatic dynamics using the Variational Quantum Eigensolver (VQE). These features will be included in the next release.