Density Matrix Renormalization Group (DMRG)-based Approaches in Computational Chemistry

Haibo Ma is Professor of Theoretical Chemistry at Nanjing University. He has a B.S. and a Ph.D. from Nanjing University in 2002 and 2007 respectively. He has received the Humboldt research Fellowship from the Alexander von Humboldt foundation (2007-2009) and Tang Au-Qing youth award on theoretical chemistry from Chinese chemical society (2018). His main research interests focus on the development and implementation of renormalization group-based quantum chemical methods as well as their applications in the study of strongly correlated systems and excited state processes. Ulrich Schollwöck is Professor of Theoretical Physics at the Ludwig-Maximilian University of Munich. He has a MSc from Balliol College, University of Oxford in 1991, a Diploma in Physics from the University of Munich in 1993, and a PhD from the French Atomic Energy Commission in 1995. His key interest are strongly correlated quantum systems with a focus on the development of new algorithms for large-scale simulations. He is a leading expert for the density-matrix renormalization group and was a pioneer in applying it to quantum systems far from equilibrium. He is a Fellow of the American Physical Society (2006) and Academy of Science member in Germany (2007). He has received the Gerhard Hess prize of the German Research Foundation (2000) and has been Fellow of the Institute of Advanced Study in Berlin (2009/2010). He is vice-president of the German Association of University Professors and Lecturers, scientific advisory board member of the Krupp foundation and of the Alexander von Humboldt foundation, and trustee of the German Museum of Science and Technology. Zhigang Shuai is a Changjiang Scholar Professor at Tsinghua University. He received B. Sc. (physics major) from Sun Yat-sen University in 1983 and his Ph.D. degree (in theoretical physics) from Fudan University in 1989. His research interests focus on the development of computational methodologies for modelling organic and polymeric functional materials. He has devised computational methods for the luminescence spectra and quantum efficiency, carrier mobility, thermoelectric conversion, and photovoltaic processes in organic/polymeric and layered nanomaterials. He extended the density matrix renormalization group theory for investigating the excited state structures and dynamical processes, light-emitting property, and nonlinear optical responses for conjugated polymers since 1996. He is the Vice President of the International Academy of Quantum Molecular Science, and the Vice President of the Chinese Chemical Society.

• 1. Introduction to Density Matrix Renormalization Group (DMRG)2. DMRG approaches3. Tensor product state and MPS/MPO/TNS4. DMRG for semi-empirical quantum chemistry5. DMRG for ab-initio quantum chemistry6. DMRG-CASSCF7. Post-DMRG8. Relativistic DMRG9. DMRG embedded in environments10. DMRG in frequency space11. tDMRG quantum dynamics