The electronic structure work in this group is divided into three aspects:
- Accelerating quantum mechanical calculation through the use of advanced tools. This includes work on automatic differentiation to produce fully developed Hartree-Fock such as in the DiffiQult package. It also includes developing variational quantum Monte Carlo methods through the use of advanced neural network ansatze.
- Much work is done on developing useful heuristics that can be used for advancing quantum computing algorithms. Building on efficient ansatz such as the separable pair approximation, much work is currently ongoing in similar spirit.
- Density functional theory is the go-to method for high-throughput screening for advanced materials and molecules. These calculations produce essential data for training of machine learning models as well as in conjecture with self-driving labs.
