Invited Speakers

Fábris Kossoski

  • Postdoctoral researcher at Paul Sabatier University, in France
    Fábris obtained his PhD degree in Physics from University of São Paulo, Brazil, which was followed by postdoc positions at the University of Campinas, Brazil, and at the Aix-Marseille University, France. He is currently working on the development and implementation of electronic structure methods, particularly targeted for molecular excited states. His main research interests are focused on electronic structure and scattering theory, electron-molecule collisions, nonadiabatic dynamics of molecules, photochemistry, and photoabsorption spectroscopy. He is also working on software development for theoretical chemistry, contributing to the Quantum Package, Newton-X, and Schwinger multichannel codes.


Yasmine Al-Hamdani

  • Research Fellow in Physics at University College London.
    Yasmine graduated from University College London with an M.Sci. in Chemistry with Maths (2012) and later received her doctorate in Molecular Modelling and Materials Science in the ICE group (2016). In her PhD she focused on computing state-of-the-art reference adsorption energies of molecules on surfaces using quantum Monte Carlo (QMC) methods and benchmarking widely used exchange-correlation functionals. Yasmine is currently working with Prof. Dario Alfè at University College London, applying the latest QMC algorithms to find suitable materials for hydrogen storage. Yasmine has generally focused on applying electronic structure methods to understand and elucidate complex intermolecular interactions, particularly at surfaces and in large molecules.

Riccardo Rossi

  • CNRS researcher at Laboratoire de Physique Théorique de la Matière Condensée, Paris
    PhD from École Normale Supérieure in Paris. Postdoc at Ecole Polytechnique, Paris (2017). Postdoc at Flatiron Institute, New York (2018-2021). Postdoc at EPFL, Lausanne (2021-2022). Riccardo is interested in the study of strongly-correlated electrons by developing novel numerically-exact diagrammatic quantum Monte-Carlo techniques and new neural-network variational ansatzes.

Sophie Beck

  • Research Fellowat the Center for Computational Quantum Physics Flatiron Institute, USA
    Sophie is interested in strong electronic correlations and their effects on materials properties. She received her PhD in Materials Science from ETH Zurich in Switzerland in 2020 under the supervision of Claude Ederer and holds a master's degree in Physics from the University of Freiburg, Germany. During her PhD, she studied metal-insulator transitions in complex oxide heterostructures using a combination of density functional theory and dynamical mean-field theory. Sophie's research focuses on the application and development of computational methods to describe the interacting many-body problem in the context of simulations of strongly correlated materials.


Marios Zacharias

  • Postdoctoral researcher at INSA Rennes, France
    Marios Zacharias is currently with Profs. Jacky Even and Laurent Pedesseau for the European project DROP-IT [1]. He earned his Ph.D. in Materials Science at Oxford University, United Kingdom (2017) and held a post-doctoral appointment at Oxford University (2018), under the supervision of Prof. F. Giustino. In 2019, he joined the NOMAD laboratory of Prof. M. Scheffler at Fritz Haber Institute in Berlin. From 2020 to 2021, he moved to Cyprus University of Technology and led the simulation group of RUNMS of Prof. P. C. Kelires. His research interests focus on electronic structure theory and the development of new first-principles techniques for the accurate and efficient description of vibrational, electron-phonon, and vibronic physics of quantum materials. He is the developer of the software package EPW/ZG in Quantum Espresso. He has developed the special displacement method (SDM) [2] and stAVIC [3] approaches for electronic structure calculations at finite temperatures. Recently, Marios has introduced an approach for the calculation of multiphonon diffuse scattering allowing for the interpretation of thermal and time-resolved phenomena in solids [4]. He is currently working on the efficient treatment of anharmonicity in halide and oxide perovskites.

[1] https://cordis.europa.eu/project/id/862656

[2] Phys. Rev. Res. 2, 013357 (2020)

[3] Phys. Rev. B 102, 045126 (2020)

[4] Phys. Rev. Lett. 127, 207401 (2021)

Saikat Mukherjee

  • Postdoctoral researcher in the Institut de Chimie Radicalaire at the Aix-Marseille University. He obtained his PhD from the Indian Association for the Cultivation of Science, Kolkata, India in 2017, where he worked on the Beyond Born-Oppenheimer theory and non-adiabatic quantum dynamics of small molecules. He spent two years as a postdoctoral scholar at the University of Nevada, Reno USA, where he worked on mixed quantum-classical multiple spawning nonadiabatic dynamics to study internal conversion and intersystem crossing processes in photo-excited molecules. At present, he is working in the group of Prof. Mario Barbatti and a developer of the Newton-X software package for mixed quantum-classical dynamics by surface hopping methodology. His research interests mainly focus on exploring the photo-induced dynamics of molecules by mixed quantum-classical simulation.

Victor Despré

  • Postdoctoral researcher at the Physikalisch-Chemische Institut, University of Heidelberg
    He received his doctoral degree in 2015 from the University Claude Bernard Lyon 1, where he worked on the development of new theoretical schemes for the interpretation of experimental results in the field of attosecond physics. He is an expert in the treatment of coupled electro-nuclear dynamics in molecular systems in particular when the electron correlation is its main driving force. His theoretical works have shed light on important and previously unexplored physical mechanism and concepts for ultrafast molecular sciences.

Pedro Melo

  • Post-doctoral researcher at Utrecht University, Netherlands
    Pedro obtained his doctoral degree in 2017 from the University of Coimbra, Portugal. He studied time-resolved photoluminescence from an ab initio approach, based on non-equilibrium Green's functions. From 2017 to 2020 he worked as a postdoctoral researcher in the University of Liège, Belgium, where he turned his attention to electron-phonon coupling and polarons, applied to compute excited states dynamics and light absorption of defect centers in transition metal dichalcogenides. More recently, in 2020, he joined the Utrecht University where he studies optical properties of defected Boron Nitride and topological insulators.

Pauline Ollitrault

  • Research staff member at IBM Quantum, IBM Research Zurich
    Pauline studied Molecular and Biological Chemistry at the Swiss Federal Institute of Technology in Lausanne (EPFL). In 2018 she joined IBM Research Zurich to work on her PhD dissertation jointly with the group of Prof. Markus Reiher at the Swiss Federal Institute of Technology in Zurich (ETHZ). After completing her PhD in 2021, she became a research staff member at IBM Quantum, IBM Research Zurich. Her research focuses on applications of quantum computers to chemistry problems such as electronic and vibrational structure calculations as well as quantum dynamics. In particular, she developed a hybrid quantum-classical method for the calculation of molecular excited states as well as frameworks for the simulation of molecular quantum dynamics based on grid-encodings. She is also a developer of the open-source quantum software Qiskit.