Toward Large-Scale Electronic Structure Theory Through Physics-Based Simulations, Data-Driven Approaches, and Quantum Computing
Title: Toward Large-Scale Electronic Structure Theory Through Physics-Based Simulations, Data-Driven Approaches, and Quantum Computing Abstract: Simulating the electronic structure of large molecular systems can greatly facilitate the design of molecules for solar to chemical energy conversion and chemical synthesis. However, accurate first-principles simulations of the electronic structure of macromolecules are usually computationally expensive, especially those…