This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).

The following paragraphs are reproduced from the website of the publisher [

Clusters hold the key to our understanding of intermolecular forces and how these affect the physical properties of bulk condensed matter. They can be found in a multitude of important applications, including novel fuel materials, atmospheric chemistry, semiconductors, nanotechnology, and computational biology. Focusing on the class of weakly bound substances known as van derWaals clusters or complexes,

The book develops finite temperature statistical simulation tools and real-time algorithms for the exact solution of the Schrödinger equation. It draws on potential energy models to gain insight into the behavior of minima and transition states. Using Monte Carlo methods as well as ground state variational and diffusion Monte Carlo (DMC) simulations, the author explains how to obtain temperature and quantum effects. He also shows how the path integral approach enables the study of quantum effects at finite temperatures.

To overcome timescale problems, this book supplies efficient and accurate methods, such as diagonalization techniques, differential geometry, the path integral method in statistical mechanics, and the DMC approach. Gleaning valuable information from recent research in this area, it presents special techniques for accelerating the convergence of quantum Monte Carlo methods [

Features [

Covers a broad scope of quantum simulation aspects, from FORTRAN programming through the classical physical laws and the algorithms for their integration to the fundamentals of statistical mechanics.

Applies linear algebra, Lie algebra, and differential geometry to computations

Explains how to perform state-of-the-art vector space quantum mechanics calculations, such as the discrete variable representation coupled with the Lanczos algorithm

Introduces real and imaginary time evolution methods in quantum mechanics

Presents applications to atomic clusters

Shows how to carry out DMC and path integral simulations in curved spaces, which have proven crucial for simulating molecular clusters.

Provides simulations in nonrelativistic wave mechanics and statistical thermodynamics

Table of Contents [

Fundamentals

FORTRAN Essentials

Basics of Classical Dynamics

Basics of Stochastic Computations

Vector Spaces, Groups and Algebras

Matrix Quantum Mechanics

Time Evolution in Quantum Mechanics

The Path Integral in Euclidean Spaces

Atomic Clusters

Characterization of the Potential of Ar_{7}

Classical and Quantum Simulations of Ar_{7}

Methods in Curved Space

Introduction to Differential Geometry

Simulations in Curved Manifolds

Applications to Molecular Systems

Clusters of Rigid Tops

The website for this book is

Curotto, E.