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A Novel Quantum Monte Carlo Method For Molecular Systems
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Book Synopsis A Novel Quantum Monte Carlo Method for Molecular Systems by : G. H. Booth
Download or read book A Novel Quantum Monte Carlo Method for Molecular Systems written by G. H. Booth and published by . This book was released on 2010 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Quantum Monte Carlo Methods in Physics and Chemistry by : M.P. Nightingale
Download or read book Quantum Monte Carlo Methods in Physics and Chemistry written by M.P. Nightingale and published by Springer Science & Business Media. This book was released on 1998-12-31 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Quantum Monte Carlo by : James B. Anderson
Download or read book Quantum Monte Carlo written by James B. Anderson and published by OUP USA. This book was released on 2007-04-05 with total page 200 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Monte Carlo Methods in Ab Initio Quantum Chemistry by : B. L. Hammond
Download or read book Monte Carlo Methods in Ab Initio Quantum Chemistry written by B. L. Hammond and published by World Scientific. This book was released on 1994 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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:
Book Synopsis Quantum Monte-Carlo Programming by : Wolfgang Schattke
Download or read book Quantum Monte-Carlo Programming written by Wolfgang Schattke and published by John Wiley & Sons. This book was released on 2013-08-30 with total page 308 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Monte Carlo is a large class of computer algorithms that simulate quantum systems to solve many body systems in order to investigate the electronic structure of many-body systems. This book presents a numeric approach to determine the electronic structure of atoms, molecules and solids. Because of the simplicity of its theoretical concept, the authors focus on the variational Quantum-Monte-Carlo (VQMC) scheme. The reader is enabled to proceed from simple examples as the hydrogen atom to advanced ones as the Lithium solid. Several intermediate steps cover the Hydrogen molecule, how to deal with a two electron systems, going over to three electrons, and expanding to an arbitrary number of electrons to finally treat the three-dimensional periodic array of Lithium atoms in a crystal. The exmples in the field of VQMC are followed by the subject of diffusion Monte-Calro (DMC) which covers a common example, the harmonic ascillator. The book is unique as it provides both theory and numerical programs. It includes rather practical advices to do what is usually described in a theoretical textbook, and presents in more detail the physical understanding of what the manual of a code usually promises as result. Detailed derivations can be found at the appendix, and the references are chosen with respect to their use for specifying details or getting an deeper understanding . The authors address an introductory readership in condensed matter physics, computational phyiscs, chemistry and materials science. As the text is intended to open the reader's view towards various possibilities of choices of computing schemes connected with the method of QMC, it might also become a welcome literature for researchers who would like to know more about QMC methods. The book is accompanied with a collection of programs, routines, and data. To download the codes, please follow http://www.wiley-vch.de/books/sample/3527408517_codes.tar.gz
Book Synopsis Quantum Monte Carlo Methods by : James Gubernatis
Download or read book Quantum Monte Carlo Methods written by James Gubernatis and published by Cambridge University Press. This book was released on 2016-06-02 with total page 503 pages. Available in PDF, EPUB and Kindle. Book excerpt: Featuring detailed explanations of the major algorithms used in quantum Monte Carlo simulations, this is the first textbook of its kind to provide a pedagogical overview of the field and its applications. The book provides a comprehensive introduction to the Monte Carlo method, its use, and its foundations, and examines algorithms for the simulation of quantum many-body lattice problems at finite and zero temperature. These algorithms include continuous-time loop and cluster algorithms for quantum spins, determinant methods for simulating fermions, power methods for computing ground and excited states, and the variational Monte Carlo method. Also discussed are continuous-time algorithms for quantum impurity models and their use within dynamical mean-field theory, along with algorithms for analytically continuing imaginary-time quantum Monte Carlo data. The parallelization of Monte Carlo simulations is also addressed. This is an essential resource for graduate students, teachers, and researchers interested in quantum Monte Carlo techniques.
Book Synopsis Quantum Monte Carlo Methods in Condensed Matter Physics by : Masuo Suzuki
Download or read book Quantum Monte Carlo Methods in Condensed Matter Physics written by Masuo Suzuki and published by World Scientific. This book was released on 1993 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Quantum Monte Carlo Methods for Molecular Systems by : Jeffrey Curtis Grossman
Download or read book Quantum Monte Carlo Methods for Molecular Systems written by Jeffrey Curtis Grossman and published by . This book was released on 1996 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: The goals of our research have been to: (i) expand the applicability of the quantum Monte Carlo (QMC) methods to larger molecular systems and check the reliability of traditional approaches, (ii) determine the impact of correlation energy on a variety of systems in which correlation is important, (iii) investigate new silicon clusters which may generate unique materials, (iv) determine the most stable C$\sb{10}$ and C$\sb{20}$ clusters, (v) achieve kcal/mol accuracy for molecular reactions, and (vi) develop the QMC methodology by improving the QMC trial functions. In order to attain these goals, we have unambiguosly determined the role of correlation energy in silicon and carbon systems, calculated binding energies, barrier heights, heats of formation, and electron affinities for selected molecular systems with high accuracy, and gauged the performance and predictability of more than ten standard methods. We have also shown that the utilization of natural orbitals leads to a significant improvement in the quality of the trial wavefunctions. We demonstrate that, through a combination of advances in both accuracy and scaling, QMC is a highly attractive alternative to the traditional methods, and for some cases it appears to be the only currently available approach to provide parameter-free predictions for energies of systems with more than 40 electrons.
Book Synopsis Quantum Monte Carlo Approaches for Correlated Systems by : Federico Becca
Download or read book Quantum Monte Carlo Approaches for Correlated Systems written by Federico Becca and published by Cambridge University Press. This book was released on 2017-11-30 with total page 287 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past several decades, computational approaches to studying strongly-interacting systems have become increasingly varied and sophisticated. This book provides a comprehensive introduction to state-of-the-art quantum Monte Carlo techniques relevant for applications in correlated systems. Providing a clear overview of variational wave functions, and featuring a detailed presentation of stochastic samplings including Markov chains and Langevin dynamics, which are developed into a discussion of Monte Carlo methods. The variational technique is described, from foundations to a detailed description of its algorithms. Further topics discussed include optimisation techniques, real-time dynamics and projection methods, including Green's function, reptation and auxiliary-field Monte Carlo, from basic definitions to advanced algorithms for efficient codes, and the book concludes with recent developments on the continuum space. Quantum Monte Carlo Approaches for Correlated Systems provides an extensive reference for students and researchers working in condensed matter theory or those interested in advanced numerical methods for electronic simulation.
Book Synopsis Monte Carlo Methods in Quantum Problems by : M.H. Kalos
Download or read book Monte Carlo Methods in Quantum Problems written by M.H. Kalos and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: Monte Carlo methods have been a tool of theoretical and computational scientists for many years. In particular, the invention and percolation of the algorithm of Metropolis, Rosenbluth, Rosenbluth, Teller, and Teller sparked a rapid growth of applications to classical statistical mechanics. Although proposals for treatment of quantum systems had been made even earlier, only a few serious calculations had heen carried out. Ruch calculations are generally more consuming of computer resources than for classical systems and no universal algorithm had--or indeed has yet-- emerged. However, with advances in techniques and in sheer computing power, Monte Carlo methods have been used with considerable success in treating quantum fluids and crystals, simple models of nuclear matter, and few-body nuclei. Research at several institutions suggest that they may offer a new approach to quantum chemistry, one that is independent of basis ann yet capable of chemical accuracy. That. Monte Carlo methods can attain the very great precision needed is itself a remarkable achievement. More recently, new interest in such methods has arisen in two new a~as. Particle theorists, in particular K. Wilson, have drawn attention to the rich analogy between quantum field theoty and statistical mechanics and to the merits of Monte Carlo calculations for lattice gauge theories. This has become a rapidly growing sub-field. A related development is associated with lattice problems in quantum physics, particularly with models of solid state systems. The~ is much ferment in the calculation of various one-dimensional problems such as the'Hubbard model.
Book Synopsis Recent Advances In Quantum Monte Carlo Methods by : William A Lester
Download or read book Recent Advances In Quantum Monte Carlo Methods written by William A Lester and published by World Scientific. This book was released on 1997-05-02 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis A Practical Introduction to the Simulation of Molecular Systems by : Martin J. Field
Download or read book A Practical Introduction to the Simulation of Molecular Systems written by Martin J. Field and published by Cambridge University Press. This book was released on 2007-07-19 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.
Book Synopsis Quantum Monte Carlo Approaches for Correlated Systems by : Federico Becca
Download or read book Quantum Monte Carlo Approaches for Correlated Systems written by Federico Becca and published by Cambridge University Press. This book was released on 2017-11-30 with total page 287 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Novel Applications and Development of the Quantum Monte Carlo Method by : John Allen White Harkless
Download or read book Novel Applications and Development of the Quantum Monte Carlo Method written by John Allen White Harkless and published by . This book was released on 2001 with total page 162 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Quantum Chemistry and Dynamics of Excited States by : Leticia González
Download or read book Quantum Chemistry and Dynamics of Excited States written by Leticia González and published by John Wiley & Sons. This book was released on 2021-02-01 with total page 52 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.
Book Synopsis A Guide to Monte Carlo Simulations in Statistical Physics by : David P. Landau
Download or read book A Guide to Monte Carlo Simulations in Statistical Physics written by David P. Landau and published by Cambridge University Press. This book was released on 2005-09 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: This updated edition deals with the Monte Carlo simulation of complex physical systems encountered in condensed-matter physics, statistical mechanics, and related fields. It contains many applications, examples, and exercises to help the reader. It is an excellent guide for graduate students and researchers who use computer simulations in their research.
Book Synopsis Monte Carlo Simulation in Statistical Physics by : Kurt Binder
Download or read book Monte Carlo Simulation in Statistical Physics written by Kurt Binder and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 201 pages. Available in PDF, EPUB and Kindle. Book excerpt: When learning very formal material one comes to a stage where one thinks one has understood the material. Confronted with a "realiife" problem, the passivity of this understanding sometimes becomes painfully elear. To be able to solve the problem, ideas, methods, etc. need to be ready at hand. They must be mastered (become active knowledge) in order to employ them successfully. Starting from this idea, the leitmotif, or aim, of this book has been to elose this gap as much as possible. How can this be done? The material presented here was born out of a series of lectures at the Summer School held at Figueira da Foz (Portugal) in 1987. The series of lectures was split into two concurrent parts. In one part the "formal material" was presented. Since the background of those attending varied widely, the presentation of the formal material was kept as pedagogic as possible. In the formal part the general ideas behind the Monte Carlo method were developed. The Monte Carlo method has now found widespread appli cation in many branches of science such as physics, chemistry, and biology. Because of this, the scope of the lectures had to be narrowed down. We could not give a complete account and restricted the treatment to the ap plication of the Monte Carlo method to the physics of phase transitions. Here particular emphasis is placed on finite-size effects.