Computer Simulations Of Molecules And Condensed Matters

Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics

This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more. Molecular dynamics simulations are also discussed, with extensions to enhanced sampling and free-energy calculation techniques including umbrella sampling, meta-dynamics, integrated tempering sampling, etc. As a further extension beyond the standard Born-Oppenheimer molecular dynamics, some simulation techniques for the description of quantum nuclear effects are also covered, based on Feynman's path-integral representation of quantum mechanics. The book aims to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they will face in their research.

Computer Simulations of Molecules and Condensed Matters

Computer Simulation Studies in Condensed-Matter Physics V

As the role of computer simulations began to increase in importance, we sensed a need for a "meeting place" for both experienced simulators and neophytes to discuss new techniques and results in an evironment which promotes extended discussion. As a consequence of these concerns, The Center for Simulational Physics established an annual workshop on Recent Developments in Computer Simulation Studies in Condensed-Matter Physics. This year's workshop was the fifth in this series and the interest which the scientific community has shown demonstrates quite clearly the useful purpose which the series has served. The workshop was held at the University of Georgia, February 17-21, 1992, and these proceedings form a record of the workshop which is published with the goal of timely dissemination of the papers to a wider audience. The proceedings are divided into four parts. The first part contains invited papers which deal with simulational studies of classical systems and includes an introduction to some new simulation techniques and special purpose computers as well. A separate section of the proceedings is devoted to invited papers on quantum systems including new results for strongly correlated electron and quan tum spin models. The third section is comprised of a single, invited description of a newly developed software shell designed for running parallel programs. The contributed presentations comprise the final chapter.