Online Workshop EMC2

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)

TBA