Seminars of the Quantum Information Working Group: André Severo Pereira Gomes (PhLAM) and Bruno Senjean (Institut Charles Gerhardt Montpellier)

The "Maison de la Simulation" and the "Quantum Information and Quantum Computing" working group invite you to a set of two seminars given by André Severo Pereira Gomes (Laboratoire PhLAM - University of Lille) and Bruno Senjean (Institut Charles Gerhardt Montpellier)

Zoom link for virtual broadcasting

14:00-14:45: André Severo Pereira Gomes (Laboratoire PhLAM - University of Lille). Quantum Chemistry in 45 minutes

This presentation provides an introduction to how quantum mechanics is applied to atomic and molecular systems to solve the electronic structure problem and with that obtain molecular properties on classical computers. A brief overview of the problem of electron correlation and the different methods which have been developed to tackle it will be provided, with emphasis on methods such as density functional theory (DFT), which will be discussed in the following talk.

14:45-15:15: Coffee break

15:15-16:00: Bruno Senjean (Institut Charles Gerhardt Montpellier). Quantum Computing for Quantum Chemistry

Quantum computers have shown promise to solve problems that are currently intractable on classical computers, and quantum chemistry has been identified as one of the killer applications of quantum computers in the near term.
In the first part of the talk, I will describe how quantum computers are used to encode the electronic structure problem, and why one can expect a quantum advantage over classical computers. I will introduce two major quantum algorithms – the Quantum Phase Estimation (QPE) and the Variational Quantum Eigensolver (VQE) – from which several extensions have been proposed in the past few years.
In the second part of the talk, I will show several examples of such extensions to extract relevant quantities in chemistry (energy derivatives, molecular properties, excited states, and excited-state energies). In particular, I will focus on the quantum implementation of density-functional theory (Q-DFT), for which we recently investigated a possible quantum advantage, thus revealing the benefit of quantum computers to scale up not only many-body wavefunction methods, but also DFT, and consequently the whole range of application of quantum chemistry.