RESEARCH FIELD

Quantum Chemistry

Quantum chemistry applies the laws of quantum mechanics to calculate the electronic structure, energetics, and reactivity of molecules. Density functional theory has become the workhorse of computational chemistry, balancing accuracy and computational cost for systems from drug molecules to heterogeneous catalysts. Coupled cluster methods with perturbative triples achieve chemical accuracy in reaction energies for small to medium molecules, enabling reliable thermochemical databases. Machine learning interatomic potentials trained on quantum chemical data achieve ab initio accuracy at a fraction of the computational cost, enabling long-timescale simulations of chemical reactivity. Quantum computing algorithms like VQE are being developed to solve the strongly-correlated electron problems intractable for classical computers, with catalysis and drug binding as key target applications.