Online Workshop EMC2

Monday to Wednesday 01-03/02/2021

Organizers: Eric Cancès (Ecole des Ponts and Inria Paris), Laura Grigori (Inria Paris and Sorbonne University), Yvon Maday (Sorbonne University), Jean-Philip Piquemal (Sorbonne University)

Cliquez ici pour découvrir les orateurs

Benedetta Mennucci (University of Pisa)

Gabriel Stoltz (Ecole des Ponts and Inria Paris)

Olexandr Isayev (Carnegie Mellon University)

Benjamin Stamm (University of Aachen)

Jakob Kottmann (University of Toronto)

 Lin Lin (UC Berkeley)

Thomas Ayral (Atos Quantum Lab)

Genevieve Dusson (University of Franche-Comté)

Lee-Ping Wang (UC Davis)




Series of lectures on

                                 – advanced numerical methods for molecular simulation

                                 – machine learning for molecular simulation

                                 – quantum computing for molecular simulation

organized in the context of the EMC2 ERC Synergy project


Mon Feb 1st, 2021

4:00pm-4:45pm: Benedetta Mennucci (University of Pisa)

Proteins & Light: which possible modeling?

4:45pm-5:30pm: Gabriel Stoltz (Ecole des Ponts and Inria Paris)

Finding reaction coordinates with machine learning techniques for free energy computations

5:30pm-6:15pm: Olexandr Isayev (Carnegie Mellon University)

Accelerating Drug Discovery with Machine Learning and AI


Tue Feb 2nd, 2021

4:00pm-4:45pm: Benjamin Stamm (University of Aachen)

An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries

4:45pm-5:30pm: Jakob Kottmann (University of Toronto)

Unitary Coupled-Cluster on Quantum Computers: Gradients, Orbitals, Circuits, and how to combine them

5:30pm-6:15pm: Lin Lin (UC Berkeley)

Quantum computation of Green’s functions


Wed Feb 3rd, 2021

4:00pm-4:45pm: Thomas Ayral (Atos Quantum Lab)

Programming and simulating noisy, intermediate scale quantum computers to solve quantum chemistry problems

4:45pm-5:30pm: Genevieve Dusson (University of Franche-Comté)

Interatomic Potentials from Symmetry-Adapted Polynomial Fits

5:30pm-6:15pm: Lee-Ping Wang (UC Davis)