Multireference Methods
Advanced electronic-structure methods (CASSCF, CASPT2, NEVPT2, DMRG) for strongly correlated systems in quantum chemistry.
Teaching
Courses
Graduate and research-level courses bridging AI and computational chemistry.
Reading List
Recommended Books
Artificial Intelligence
- Artificial Intelligence: A Modern Approach — Russell & Norvig (2010).
- Deep Learning — Goodfellow, Bengio & Courville (2016).
- The Hundred-Page Machine Learning Book — Burkov (2019).
- The Hundred-Page Language Models Book: Hands-On with PyTorch — Burkov (2025).
- Pattern Recognition and Machine Learning — Bishop (2006).
- Understanding Deep Learning — Prince (2023).
Quantum Chemistry
- Molecular Electronic-Structure Theory — Helgaker, Jorgensen & Olsen (2000).
- Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory — Szabo & Ostlund (1996).
Physical Chemistry
- Statistical Mechanics — McQuarrie (2000).
- Physical Chemistry: A Molecular Approach — McQuarrie & Simon (1997).
- Atkins' Physical Chemistry — Atkins & Paula (2006).
- Computer Simulation of Liquids — Allen & Tildesley (2017).
- Understanding Molecular Simulation: From Algorithms to Applications — Frenkel & Smit (2002).
Math
- Mathematical Methods for Scientists and Engineers — McQuarrie (2003).
- Mathematics for Physical Chemistry: Opening Doors — McQuarrie (2008).