Physical and Theoretical Chemistry

Modern Quantum Chemistry

Further sessions will address composite and explicitly correlated methods, local and low-scaling electron correlation techniques, and coupled-cluster developments for open-shell and multiconfigurational problems. Presentations may cover density functional approximations benchmarked against thermochemistry, barrier heights, non-covalent interactions, and dispersion-dominated systems. The treatment of relativistic and spin–orbit effects, vibronic coupling, and non-adiabatic dynamics will be considered alongside excited-state methods for singlet fission, intersystem crossing, and conical-intersection dynamics. Variational quantum eigensolvers, quantum phase estimation, error mitigation, and hybrid classical–quantum workflows will be discussed in relation to realistic molecular Hamiltonians. Software infrastructure, basis-set design, reproducibility of published calculations, and uncertainty quantification will also feature. Demonstrations of how quantum chemistry guides synthesis, spectroscopic assignment, and materials discovery will be particularly encouraged, including workflows that combine high-level reference data with machine-learned surrogate models.