Systematically Improvable Models from Alchemical Perturbations - IPAM UCLA

Explore a 51-minute lecture on "Systematically improvable models from alchemical perturbations" presented by Guido Falk von Rudorff from the University of Vienna at IPAM's Model Reduction in Quantum Mechanics Workshop. Delve into the concept of Quantum Alchemy, which interpolates between Hamiltonians of different isoelectronic systems to connect points in chemical space. Discover how truncating the series expansion yields closed-form expressions for energy and one-electron properties, and learn about alchemical enantiomers - pairs of compounds with degenerate electronic energy up to third order of the perturbative expansion. Examine the Alchemical Integral Transform, a new approach that trades electron density derivatives for derivatives of the perturbing potential, potentially improving the efficiency of approximating chemical space. The lecture covers motivation, Quantum Alchemy examples, Taylor expansion, convergence, symmetry, technical limitations, Gauss basis sets, and concluding remarks.