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Françoise Remacle

Publications and source records attributed to Françoise Remacle.

2 recordsLinked to original sources

A quantum annealing-sequential quadratic programming assisted finite element simulation for non-linear and history-dependent mechanical problems

We propose a framework to solve non-linear and history-dependent mechanical problems based on a hybrid classical computer -- quantum annealer approach. Quantum Computers are anticipated to solve particular operations exponentially faster. The available possible operations are however not as versatile as with a classical computer. However, quantum annealers (QAs) are well suited to evaluate the minimum state of a Hamiltonian quadratic potential. Therefore, we reformulate the elasto-plastic finite element problem as a double-minimisation process framed at the structural scale using the variational updates formulation. In order to comply with the expected quadratic nature of the Hamiltonian, the resulting non-linear minimisation problems are iteratively solved with the suggested Quantum Annealing-assisted Sequential Quadratic Programming (QA-SQP): a sequence of minimising quadratic problems is performed by approximating the objective function by a quadratic Taylor's series. Each quadratic minimisation problem of continuous variables is then transformed into a binary quadratic problem. This binary quadratic minimisation problem can be solved on quantum annealing hardware such as the D-Wave system. The applicability of the proposed framework is demonstrated with one- and two-dimensional elasto-plastic numerical benchmarks. The current work provides a pathway of performing general non-linear finite element simulations assisted by quantum computing.

cs.CE

Identification of an ultrafast internal conversion pathway of pyrazine by time-resolved vacuum ultraviolet photoelectron spectrum simulations

The internal conversion from the optically bright S$_2$ ($^1$B$_{2\mathrm{u}}$, $ππ^*$) state to the dark S$_1$ ($^1$B$_{3\mathrm{u}}$, n$π^*$) state in pyrazine is a standard benchmark for experimental and theoretical studies on ultrafast radiationless decay. Since 2008 a few theoretical groups have suggested significant contributions of other dark states S$_3$ ($^1$A$_\mathrm{u}$, n$π^*$) and S$_4$ ($^1$B$_{2\mathrm{g}}$, n$π^*$) to the decay of S$_2$. We have previously reported the results of nuclear wave packet simulations [Phys. Chem. Chem. Phys. 17, 2012 (2015)] and photoelectron spectrum calculations [Chem. Phys. 515, 704 (2018)] that support the conventional two-state picture. In this article, the two different approaches, i.e., wave packet simulation and photoelectron spectrum calculation are combined: We computed the time-resolved vacuum ultraviolet photoelectron spectrum and photoelectron angular distribution for the ionization of the wave packet transferred from S$_2$ to S$_1$. The present results reproduce almost all the characteristic features of the corresponding experimental time-resolved spectrum [T. Horio et al., J. Chem. Phys. 145, 044306 (2016)] such as a rapid change from a three-band to two-band structure. This further supports the existence and character of the widely accepted pathway (S$_2$ $\rightarrow$ S$_1$) of ultrafast internal conversion in pyrazine.

physics.chem-ph