edited by L Reatto (Univ. Milano, Italy) & F Manghi (Univ. Modena, Italy)

Table of Contents (34k)
Preface (110k)
Chapter 1: AB-Initio Molecular Dynamics Simulation of Structural Phase Transitions (2,459k)

The aim of the book is to describe some of the recent advances, through computer simulation in a broad sense, in the understanding of the complex processes occurring in solids and liquids.

The rapid growth of computer power, including the new parallel processors, has stimulated a ferment of new theoretical and computational ideas, which have been developed in particular by the authors in a pluriennal research project supported by Consiglio Nazionale delle Ricerche (CNR) for the development of novel software for large scale computations.

The book will cover advances in ab initio (Car-Parrinello) molecular dynamics, quantum monte carlo simulations, self-consistent density functional computation of electronic states, classical molecular dynamics simulation of thermodynamic processes, chemical reactions and transport properties.

Besides the description of the results of these techniques in leading edge applications, the book will address specific aspects of the algorithms and software which have been developed by the authors in order to implement in an efficient way the new theoretical advances in these computationally intensive problems.

These aspects which are generally not discussed in any detail in the literature, can be of great help for newcomers in the field.

• Ab-Initio Molecular Dynamics Simulation of Structural Phase Transitions (P Focher & G Chiarotti)
• Boson Many-Body Problem: Progress in Variational Monte Carlo Computations (L Reatto)
• Monte Carlo Variational Theory for Fermions (M H Kalos & L Reatto)
• Recent Developments of Device Simulation Tools for Parallel Processing (M Saraniti & P Lugli)
• Simulation of Classical and Quantum Activated Processes in the Condensed Phase (G Ciccotti et al.)
• ‘Ab- Initio” Calculations of Electronic Properties of Metallic Solid Solutions (E Bruno et al.)
• Ab-Initio Calculation of the Electronic (Valence and Core) and Optical Properties of Interfaces (S Ossicini & O Bisi)