Laboratoire de Chimie Théorique

A self-adaptive tube restraint for free-energy calculations along path collective variables

Path collective variables reduce a high-dimensional transition to a progress coordinate, s, and an orthogonal distance, z. Computing the free energy along s often requires restraining z, so that sampling embraces a tube centered on the reference path. However, a conventional fixe...

An optimized construction of lie algebra generator pools for variational quantum eigensolvers in chemistry

Abstract Lie algebras are essential mathematical structures used in physics to describe sets of quantum operators. Identifying a minimal set of generators to construct these algebras is a central challenge. The traditional search for such generators relies on greedy construction...