Quantitative Materials Science with Quantum Chemistry
In this talk, I will present the development and application of accurate quantum chemistry methods for large molecules, solids, and surfaces. In the first part, I will introduce quantum embedding as a promising tool for the accurate simulation of large molecules using correlated wavefunction methods, with an emphasis on its application to compute the non-local molecular excitonic states that play an important role in opto-electronic devices. In the second part, I will summarize the recent methodology advances in periodic quantum chemistry that enable accurate materials simulation. I will highlight the tackling of a recent theory-experiment debate over the chemistry of water on the surface of aluminum oxide that marks the first quantum chemistry "gold standard" simulation of realistic surface reactions. I will also discuss how finite-order perturbation theories can be turned into a useful tool for ab initio crystal structure prediction by achieving reliable accuracy in predicting the cohesive energy of molecular crystals.