An Accurate Short Time Green Function For Diffusion Monte Carlo

This book presents the basic theory and application of the Monte Carlo method to the electronic structure of atoms and molecules. It assumes no previous knowledge of the subject, only a knowledge of molecular quantum mechanics at the first-year graduate level. A working knowledge of traditional ab initio quantum chemistry is helpful, but not essential. Some distinguishing features of this book are: Clear exposition of the basic theory at a level to facilitate independent study.Discussion of the various versions of the theory: diffusion Monte Carlo, Green's function Monte Carlo, and release node Monte Carlo.Commentary on the important features that distinguish this stochastic approach from ab initio methods. Contents:Introduction to Monte Carlo MethodsVariational MethodsGreen's Function MethodsTreating FermionsVariational Trial FunctionsExcited StatesElectronic PropertiesDerivatives and Finite DifferencesHeavy AtomsAtomic UnitsEvaluating the Trial FunctionSample Diffusion Monte Carlo Program Readership: Chemists and physicists.

The quantum Monte Carlo (QMC) method is gaining interest as a complement to basis set ab initio methods in cases where high accuracy computation of atomic and molecular properties is desired. This volume focuses on recent advances in this area. QMC as used here refers to methods that directly solve the Schrödinger equation, for example, diffusion and Green's function Monte Carlo, as well as variational Monte Carlo. The latter is an approach to computing atomic and molecular properties by the Monte Carlo method that has fundamental similarities to basis set methods with the exception that the limitation to one-particle basis functions to facilitate integral evaluation is avoided. This feature makes possible the consideration of many-body wave functions containing explicitly interparticle distances — a capability common to all variants of QMC.

Quantum mechanical calculations in physics, chemistry and biology are widely recognized as useful interpretative and predictive tools. Unfortunately, they are plagued by unfavorable convergence limitations due to the use of finite linear combinations of basis functions. With the current computer technologies, there is a possible way out to the situation by solving numerically the corresponding wave equations. The present interest and need for numerical determination of electronic structure of atoms, diatomic and poly atomic molecules led us to organize a NATO-ARW devoted to these questions. The aim of the meeting was to provide a review of the state of the art about techniques and applications. The organizing committee consisted of Drs. G. Berthier, P. Claverie, M. Defranceschi, J. Delhalle, H.J. Monkhorst and P. Pyykk6. It was a great sorrow for us to be informed in January 88 of the death of Professor P. Claverie who supported so enthusiastically the idea of having such a meeting organized. The NATO Advanced Research Worshop on : " Numerical Determination of the Electronic Structure of Atoms, Diatomic and Poly atomic Molecules" was held at Versailles (France) from April 17th till April 22th, 1988.

This is an introductory textbook on amorphous magnets for students and scientists in physics and materials science. Basic physical arguments are given and experimental data are systematically collected and discussed. The book deals mostly with the qualitative and semiquantitative aspects of materials that can be deduced, in a relatively simple way, from the fundamental equations of solid state physics.

A NATO Advanced Research Workshop on Strongly Coupled Plasma Physics was held on the Santa Cruz Campus of the University of California, from August 4 through August 9, 1986. It was attended by 80 participants from 13 countries, 45 of whom were invited speakers. The present volume contains the texts of the invited talks and many of the contributed papers. The relative length of each text is roughly proportional to the length of the workshop presentation. The aim of the workshop was to bring together leading researchers from a number of related disciplines in which strong Coulomb interactions play a dominant role. Compared to the 1977 meeting in Orleans-la-Source, France and the 1982 meeting in Les-Houches, France, it is apparent that the field of strongly coupled plasmas has expanded greatly and has become a very significant field of physics with a wide range of applications. This workshop had a far greater participation of experimental researchers than did the previous two, and some confrontations of real experiments with theoretical calculations occurred. In the two earlier meetings the theoretical presentations were dominated by numerical simulations of static and dynamic properties of various strongly coupled plasmas. The dearth of experiments in the 1970's is now replaced by some very good experimental efforts.

This volume is the outgrowth of a workshop held in October, 2000 at the Institute for Theoretical Atomic and Molecular Physics at the Harvard- Smithsonian Center for Astrophysics in Cambridge, MA. The aim of this book (similar in theme to the workshop) is to present an overview of new directions in antimatter physics and chemistry research. The emphasis is on positron and positronium interactions both with themselves and with ordinary matter. The timeliness of this subject comes from several considerations. New concepts for intense positron sources and the development of positron accumulators and trap-based positron beams provide qualitatively new experimental capabilities. On the theoretical side, the ability to model complex systems and complex processes has increased dramatically in recent years, due in part to progress in computational physics. There are presently an intriguing variety of phenomena that await theoretical explanation. It is virtually assured that the new experimental capabilities in this area will lead to a rapid expansion of this list. This book is organized into four sections: The first section discusses potential new experimental capabilities and the uses and the progress that might be made with them. The second section discusses topics involving antihydrogen and many-body phenomena, including Bose condensation of positronium atoms and positron interactions with materials. The final two sections treat a range of topics involving positron and positronium interactions with atoms and molecules.