IWR Colloquium Winter Semester 2025 / 2026 Navigating Chemical Space with Low-cost Electronic Structure Methods

Exploring chemical space at scale is limited by the cost of accurate electronic structure methods. However, low-cost quantum chemical approaches that remain closely connected to first-principles theory enable efficient exploration of molecular structures. In this talk, it is demonstrated how modern semiempirical methods and machine-learned interatomic potentials serve as complementary tools for structure generation, screening, and ensemble refinement. Controlled accuracy-efficiency trade-offs support applications spanning conformational sampling, thermodynamics, spectroscopy, and reactivity, extending chemically meaningful exploration beyond the practical limits of conventional density functional theory.