Ab initio Quantum Monte Carlo Tutorial: Going beyond DFT

This book offers a unique “learn-by-tutorial” approach for ab initio quantum Monte Carlo (QMC) electronic state calculations. The ab initio QMC method is a representative “Beyond DFT” technique that overcomes challenges faced by the widely used density functional theory (DFT) in materials science. This is the first book focusing on simulation operations of ab initio QMC methods in a tutorial format. This book explains the theoretical background of the ab initio QMC method as a showcase of many-body electron theory attracting interest also from fundamental scientists dealing with quantum many-body problems. The content of this book is written in an accessible manner, targeting the same audience as the author’s previous work, “Ab initio Calculation Tutorial: For Materials Analysis, Informatics and Design.” It is structured to allow beginners in simulation from experimental fields and industry to set up practice codes on their personal PCs and learn independently, without assuming prior knowledge of many-body electron theory or simulation science. Readers learn how to solve the problems on intermolecular binding forces in biomolecular systems, magnetic descriptions in spintronics, and material properties involving discontinuous density distributions such as surfaces, interfaces, and defects.

Table of Contents:
1. Introduction.- 2. Running a calculation first.- 3. Diffusion Monte Carlo method.- 4. Variational optimization of many-body wavefunctions.- 5. Generating trial nodes with a DFT package.- 6.  Review of procedures and molecular system calculations.- 7. Theory of diffusion Monte Carlo method.- 8. Further topics on underlying theory.- 9. Practical topics.- 10. Essence of many-body electronic correlation theory.- 11. Appendix A: Terminal Setting (For Macintosh).- 12. Appendix B: Terminal Environment Setup (Windows Version).- 13. Appendix C: Derivation of the diffusion equation from random walk.- 14. Appendix D: Supplementary remarks on mathematical topics.- 15. Appendix E: Supplementary notes on electronic structure theory.-16. Appendix F: Notes on density functional theory.- 17. Appendix G: Tools used in many-body perturbation theory.- 18. Appendix H: Overview of many-body perturbation theory.-Index.

About the Author :

Dr. Ryo Maezono (Ph.D./Applied Physics) is a professor at Institute of Science Tokyo, working on Materials and Informatics. He got his B.Sc. (1995) and Ph.D. (2000) in Applied Physics at Tokyo University, majoring condensed matter theory working on the phase diagrams of magnetic oxides. He was a JSPS fellow (Tokyo University/1999-2000), working on the magnetic properties of oxides. He got a postdoctoral position at Cavendish Laboratory, Cambridge University (EPSRC fellow/2000-2002), and moved to NIMS (National Institute of Materials Science, Japan), as a tenure researcher (2001-2007). In 2007, he moved to JAIST and had organized a research group as a full professor until 2025. From 2025, he moved to Science Tokyo as a management professor in the division of Materials and Informatics. Since his postdoc in Cambridge, he has worked on Diffusion Monte Carlo (DMC) electronic structure calculations using massive parallel computations. He has published several DMC works using world top class huge parallel calculations, exploring cutting-edge of numerical quantum many-body problem. As an expert of DMC method, he has given several lectures on many-body problems at Osaka University, Kyushu University, Yokohama National University Kanazawa University, etc., outside of JAIST. As a computer scientist, he has contributed also to the education of simulation science, which contents are published in his books (ISBN:978-9819656455, 978-4627818217, 978-4627170315, 978-9819909186, 978-4627170322). As a researcher of computational materials science, he leads several industrial collaborations with companies, as well as those with experimental synthesis community in inorganic Chemistry.