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.
Les mer
Going beyond DFT
Produktdetaljer
ISBN
9789819541348
Publisert
2026
Utgiver
Springer Nature
Språk
Product language
Engelsk
Format
Product format
Digital bok
Forfatter