Introduction to Monte Carlo Simulation Methods for Chemistry and Physics

Monte Carlo methods are now ubiquitous, but they are not always used properly or to full advantage. Many students find them tricky and tough to use in real-world situations, whilst early-career researchers and professionals also often need to apply simulation methods quickly whilst being unable to get bogged down in complicated mathematics. This book serves as a practical guide to getting started with Monte Carlo simulation techniques, breaking down the critical concepts involved and showing how the methods can be used practically and effectively in both chemistry and physics. It will guide the reader from the fundamentals to the most advanced techniques, ensuring a complete and up-to-date understanding of the field. The aim is to make the learning process smoother whilst demonstrating the interconnected use of Monte Carlo methods for both chemistry and physics, reflecting and reinforcing the growing interest in the intersection between the two fields. It seeks to take the mystery out of the basic principles and common uses of these methods, giving a solid starting point to dive deeper and learn more. Introduction to Monte Carlo Simulation Methods for Chemistry and Physics is written primarily for senior undergraduate and graduate students as well as researchers and professionals across physics, physical and theoretical chemistry and chemical physics, as well as chemical engineering, and materials science, who are focusing on computational simulations and molecular modelling.

• Guides the reader from the fundamentals through to the most advanced techniques, ensuring a complete and up-to-date understanding of the field to ensure effective use of Monte Carlo methods
• Novel integration of key topics including Acid-base equilibrium, Reactive, Kinetic, Non-equilibrium and Quantum Monte Carlo methods
• Explores the harnessing of available computational software packages and machine learning