Diffusion Monte Carlo Studies Of Quantum Solvation Finding Nodal Functions Of Wavefunctions Using A Genetic Algorithm
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Diffusion Monte Carlo Studies Of Quantum Solvation Finding Nodal Functions Of Wavefunctions Using A Genetic Algorithm
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Author :
language : en
Publisher:
Release Date : 2005
Diffusion Monte Carlo Studies Of Quantum Solvation Finding Nodal Functions Of Wavefunctions Using A Genetic Algorithm written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with categories.
Solvation is important in many chemical reactions since most reactions occur in solution. Recently, progress has been made using helium-4 nanodroplets as the solvent at temperatures close to absolute zero. Because helium-4 is a superfluid it solvates dissolved molecules much differently that does a conventional solvent. This opens up the possibility of performing new types of chemistry in the superfluid environment. However, the nature of the interaction of the dissolved species with the solvent remains poorly understood. The basic question to be answered in this project is: how does the quantum solvent perturb the rotational dynamics of the solute particles? In this project the dissolved molecule will initially be taken to be an HCN molecule. Its behavior as a function of the number of solvent He atoms will be studied. The approach taken is computational and employs the fixed-node quantum diffusion Monte Carlo method. A novel feature is the use of a genetic algorithm to determine the nodal structure of the rotational states of the solute molecule.
Recent Advances In Quantum Monte Carlo Methods
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Author : William A Lester
language : en
Publisher: World Scientific
Release Date : 1997-05-02
Recent Advances In Quantum Monte Carlo Methods written by William A Lester and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-05-02 with Science categories.
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 Monte Carlo Methods In Physics And Chemistry
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Author : M.P. Nightingale
language : en
Publisher: Springer Science & Business Media
Release Date : 1998-12-31
Quantum Monte Carlo Methods In Physics And Chemistry written by M.P. Nightingale and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998-12-31 with Science categories.
In recent years there has been a considerable growth in interest in Monte Carlo methods, and quantum Monte Carlo methods in particlular. Clearly, the ever-increasing computational power available to researchers, has stimulated the development of improved algorithms, and almost all fields in computational physics and chemistry are affected by their applications. Here we just mention some fields that are covered in the lecture notes contained in this volume, viz. electronic structure studies of atoms, molecules and solids, nuclear structure, and low- or zero-temperature studies of strongly-correlated quantum systems, both of the continuum and lattice variety, and cooperative phenomena in classical systems. Although each area of application may have its own peculiarities, requiring specialized solutions, all share the same basic methodology. It was with the intention of bringing together researchers and students from these various areas that the NATO Advanced Study Institute on Quantum Monte Carlo Methods in Physics and Chemistry was held at Cornell University from 12 to 24 July, 1998. This book contains material presented at the Institute in a series of mini courses in quantum Monte Carlo methods. The program consisted of lectures predominantly of a pedagogical nature, and of more specialized seminars. The levels varied from introductory to advanced, and from basic methods to applications; the program was intended for an audience working towards the Ph.D. level and above. Despite the essentially pedagogic nature of the Institute, several of the lectures and seminars contained in this volume present recent developments not previously published.
Recent Advances In Quantum Monte Carlo Methods Part Ii
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Author : William A Lester
language : en
Publisher: World Scientific
Release Date : 2002-02-27
Recent Advances In Quantum Monte Carlo Methods Part Ii written by William A Lester and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002-02-27 with Science categories.
This invaluable book consists of 16 chapters written by some of the most notable researchers in the field of quantum Monte Carlo, highlighting the advances made since Lester Jr.'s 1997 monograph with the same title. It may be regarded as the proceedings of the Symposium on Advances in Quantum Monte Carlo Methods held during the Pacifichem meeting in December 2000, but the contributions go beyond what was presented there.
Monte Carlo Studies Of Quantum Many Body Systems
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Author : Shiwei Zhang
language : en
Publisher:
Release Date : 1993
Monte Carlo Studies Of Quantum Many Body Systems written by Shiwei Zhang and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993 with categories.
The Quantum Monte Carlo Method
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Author : David Frederick Coker
language : en
Publisher:
Release Date : 1985
The Quantum Monte Carlo Method written by David Frederick Coker and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1985 with Monte Carlo method categories.
Quantum Monte Carlo
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Author : James B. Anderson
language : en
Publisher: Oxford University Press
Release Date : 2007-06-18
Quantum Monte Carlo written by James B. Anderson and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-06-18 with Science categories.
Monte Carlo methods are a class of computational algorithms for simulating the behavior of a wide range of various physical and mathematical systems (with many variables). Their utility has increased with general availability of fast computers, and new applications are continually forthcoming. The basic concepts of Monte Carlo are both simple and straightforward and rooted in statistics and probability theory, their defining characteristic being that the methodology relies on random or pseudo-random sequences of numbers. It is a technique of numerical analysis based on the approximate solution of a problem using repeated sampling experiments and observing the proportion of times a given property is satisfied. The term Monte Carlo was first used to describe calculational methods based on chance in the 1940s, but the methods themselves preceded the term by as much as a century. Quantum Monte Carlo (QMC) first appeared in 1982 and similarly was preceded by development of the related calculational methodology. The success of QMC methods over the past few decades has been remarkable, and this book will clearly demonstrate that success in its discussion of applications. For isolated molecules, the basic material of chemistry, QMC methods have produced exact solutions of the Schroedinger equation for very small systems and the most accurate solutions available for very large systems. The range of applications is impressive: folding of protein molecules, interactions in liquids, structure modeling in crystals and enzymes, quantum dots, designing heat shields and aerodynamic forms, architecture, design, business and economics, and even cinema and video games (3D modeling). This book takes a similar approach to Henry Schaefers classic book Quantum Chemistry (OUP, 1984 now a Dover edition), collecting summaries of some of the most important papers in the quantum Monte Carlo literature, tying everything together with analysis and discussion of applications. Quantum Monte Carlo is a reference book for quantum Monte Carlo applications, belonging near the desk of every quantum chemist, physicist, and a wide range of scientists and engineers across many disciplines, destined to become a classic.
Quantum Monte Carlo Approaches For Correlated Systems
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Author : Federico Becca
language : en
Publisher: Cambridge University Press
Release Date : 2017-11-30
Quantum Monte Carlo Approaches For Correlated Systems written by Federico Becca and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-11-30 with Science categories.
A comprehensive introduction to state-of-the-art quantum Monte Carlo techniques for applications in strongly-interacting systems. Including variational wave functions, stochastic samplings, the variational technique, optimisation techniques, real-time dynamics and projection methods and recent developments on the continuum space. An extensive resource for students and researchers.
Quantum Monte Carlo Methods In Condensed Matter Physics
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Author : Masuo Suzuki
language : en
Publisher: World Scientific
Release Date : 1993
Quantum Monte Carlo Methods In Condensed Matter Physics written by Masuo Suzuki and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993 with Science categories.
This book reviews recent developments of quantum Monte Carlo methods and some remarkable applications to interacting quantum spin systems and strongly correlated electron systems. It contains twenty-two papers by thirty authors. Some of the features are as follows. The first paper gives the foundations of the standard quantum Monte Carlo method, including some recent results on higher-order decompositions of exponential operators and ordered exponentials. The second paper presents a general review of quantum Monte Carlo methods used in the present book. One of the most challenging problems in the field of quantum Monte Carlo techniques, the negative-sign problem, is also discussed and new methods proposed to partially overcome it. In addition, low-dimensional quantum spin systems are studied. Some interesting applications of quantum Monte Carlo methods to fermion systems are also presented to investigate the role of strong correlations and fluctuations of electrons and to clarify the mechanism of high-c superconductivity. Not only thermal properties but also quantum-mechanical ground-state properties have been studied by the projection technique using auxiliary fields. Further, the Haldane gap is confirmed by numerical calculations. Active researchers in the forefront of condensed matter physics as well as young graduate students who want to start learning the quantum Monte Carlo methods will find this book useful.
An Introduction To Quantum Monte Carlo Methods
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Author : Tao Pang
language : en
Publisher: Morgan & Claypool Publishers
Release Date : 2016-12-07
An Introduction To Quantum Monte Carlo Methods written by Tao Pang and has been published by Morgan & Claypool Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-12-07 with Science categories.
Monte Carlo methods have been very prominent in computer simulation of various systems in physics, chemistry, biology, and materials science. This book focuses on the discussion and path-integral quantum Monte Carlo methods in many-body physics and provides a concise but complete introduction to the Metropolis algorithm and its applications in these two techniques. To explore the schemes in clarity, several quantum many-body systems are analysed and studied in detail. The book includes exercises to help digest the materials covered. It can be used as a tutorial to learn the discussion and path-integral Monte Carlo or a recipe for developing new research in the reader's own area. Two complete Java programs, one for the discussion Monte Carlo of 4^He clusters on a graphite surface and the other for the path-integral Monte Carlo of cold atoms in a potential trap, are ready for download and adoption.