This is a book that initiates the reader into the basic concepts and practical applications of Quantum Monte Carlo. Because of the simplicity of its theoretical concept, the authors focus on the variational Quantum Monte Carlo scheme. The reader is enabled to proceed from simple examples as the Hydrogen
atom to advanced ones as the Lithium solid. In between, several intermediate steps are introduced, including the Hydrogen molecule (2 electrons), the Lithium atom (3 electrons) and expanding to an arbitrary number of electrons to finally treat the three–dimensional periodic array of Lithium atoms in a crystal.
The book is unique because it provides both theory and numerical programs. It pedagogically explains how to transfer into computational tools what is usually described in a theoretical textbook. It also includes the detailed physical understanding of methodology that cannot be found in a code manual.
The combination of both aspects allows the reader to assimilate the fundamentals of Quantum Monte Carlo not only by reading but also by practice.
From the contents:
- A first Monte Carlo example
- Variational Quantum Monte Carlo for a One–Electron System
- Two electrons with two adiabatically decoupled nuclei: Hydrogen molecule
- Three electrons: Lithium Atom
- Many–electron confined systems
- Many–electron atomic aggregates: Lithium cluster
- Infinite number of electrons: Lithium solid
- Diffusion Quantum Monte Carlo: One–dimensional example
Variational Quantum–Monte–Carlo for a One–Electron System
Two electrons with two adiabatically decoupled nuclei: Hydrogen molecule
Three electrons: Lithium Atom
Many– electron confined systems
Many– electron atomic aggregates: Lithium cluster
Infinite number of electrons: Lithium solid
Diffusion quantum Monte– Carlo (DQMC)