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Self Healing Diffusion Quantum Monte Carlo Algorithms
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Book Synopsis Self-healing Diffusion Quantum Monte Carlo Algorithms by :
Download or read book Self-healing Diffusion Quantum Monte Carlo Algorithms written by and published by . This book was released on 2009 with total page 16 pages. Available in PDF, EPUB and Kindle. Book excerpt: We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. The formalism is based on the DMC mixed estimator of the ground state probability density. We take advantage of a basic property of the walker configuration distribution generated in a DMC calculation, to (i) project-out a multi-determinant expansion of the fixed node ground state wave function and (ii) to define a cost function that relates the interacting-ground-state-fixed-node and the non-interacting trial wave functions. We show that (a) locally smoothing out the kink of the fixed-node ground-state wave function at the node generates a new trial wave function with better nodal structure and (b) we argue that the noise in the fixed-node wave function resulting from finite sampling plays a beneficial role, allowing the nodes to adjust towards the ones of the exact many-body ground state in a simulated annealing-like process. Based on these principles, we propose a method to improve both single determinant and multi-determinant expansions of the trial wave function. The method can be generalized to other wave function forms such as pfaffians. We test the method in a model system where benchmark configuration interaction calculations can be performed and most components of the Hamiltonian are evaluated analytically. Comparing the DMC calculations with the exact solutions, we find that the trial wave function is systematically improved. The overlap of the optimized trial wave function and the exact ground state converges to 100% even starting from wave functions orthogonal to the exact ground state. Similarly, the DMC total energy and density converges to the exact solutions for the model. In the optimization process we find an optimal non-interacting nodal potential of density-functional-like form whose existence was predicted in a previous publication [Phys. Rev. B 77 245110 (2008)]. Tests of the method are extended to a model system with a conventional Coulomb interaction where we show we can obtain the exact Kohn-Sham effective potential from the DMC data.
Book Synopsis A Fourth Order Diffusion Monte Carlo Algorithm for Solving Quantum Many-body Problems by : Harald Alexander Forbert
Download or read book A Fourth Order Diffusion Monte Carlo Algorithm for Solving Quantum Many-body Problems written by Harald Alexander Forbert and published by . This book was released on 1999 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Recent Advances in Complex Functional Materials by : Elson Longo
Download or read book Recent Advances in Complex Functional Materials written by Elson Longo and published by Springer. This book was released on 2017-07-12 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this book we explore new approaches to understanding the physical and chemical properties of emergent complex functional materials, revealing a close relationship between their structures and properties at the molecular level. The primary focus of this book is on the ability to synthesize materials with a controlled chemical composition, a crystallographic structure, and a well-defined morphology. Special attention is also given to the interplay of theory, simulation and experimental results, in order to interconnect theoretical knowledge and experimental approaches, which can reveal new scientific and technological directions in several fields, expanding the versatility to yield a variety of new complex materials with desirable applications and functions. Some of the challenges and opportunities in this field are also discussed, targeting the development of new emergent complex functional materials with tailored properties to solve problems related to renewable energy, health, and environmental sustainability. A more fundamental understanding of the physical and chemical properties of new emergent complex functional materials is essential to achieving more substantial progress in a number of technological fields. With this goal in mind, the editors invited acknowledged specialists to contribute chapters covering a broad range of disciplines.
Book Synopsis Functional Properties of Advanced Engineering Materials and Biomolecules by : Felipe A. La Porta
Download or read book Functional Properties of Advanced Engineering Materials and Biomolecules written by Felipe A. La Porta and published by Springer Nature. This book was released on 2021-05-17 with total page 778 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book shows how a small toolbox of experimental techniques, physical chemistry concepts as well as quantum/classical mechanics and statistical methods can be used to understand, explain and even predict extraordinary applications of these advanced engineering materials and biomolecules. It highlights how improving the material foresight by design, including the fundamental understanding of their physical and chemical properties, can provide new technological levels in the future.
Book Synopsis Recent Advances In Quantum Monte Carlo Methods - Part Ii by : William A Lester
Download or read book Recent Advances In Quantum Monte Carlo Methods - Part Ii written by William A Lester and published by World Scientific. This book was released on 2002-02-27 with total page 329 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis An Introduction to Quantum Monte Carlo Methods by : Tao Pang
Download or read book An Introduction to Quantum Monte Carlo Methods written by Tao Pang and published by Morgan & Claypool Publishers. This book was released on 2016-12-07 with total page 80 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Interacting Electrons by : Richard M. Martin
Download or read book Interacting Electrons written by Richard M. Martin and published by Cambridge University Press. This book was released on 2016-06-30 with total page 843 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent progress in the theory and computation of electronic structure is bringing an unprecedented level of capability for research. Many-body methods are becoming essential tools vital for quantitative calculations and understanding materials phenomena in physics, chemistry, materials science and other fields. This book provides a unified exposition of the most-used tools: many-body perturbation theory, dynamical mean field theory and quantum Monte Carlo simulations. Each topic is introduced with a less technical overview for a broad readership, followed by in-depth descriptions and mathematical formulation. Practical guidelines, illustrations and exercises are chosen to enable readers to appreciate the complementary approaches, their relationships, and the advantages and disadvantages of each method. This book is designed for graduate students and researchers who want to use and understand these advanced computational tools, get a broad overview, and acquire a basis for participating in new developments.
Book Synopsis Advances in Quantum Monte Carlo by : Shigenori Tanaka
Download or read book Advances in Quantum Monte Carlo written by Shigenori Tanaka and published by OUP USA. This book was released on 2013-03-14 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Contains contributions from the Advances in Quantum Monte Carlo symposium, dedicated to celebrate the career of James B. Anderson, a notable researcher in the field.
Book Synopsis Scientific and Technical Aerospace Reports by :
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 994 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Progress In Computational Physics Of Matter: Methods, Software And Applications by : Franca Manghi
Download or read book Progress In Computational Physics Of Matter: Methods, Software And Applications written by Franca Manghi and published by World Scientific. This book was released on 1995-12-21 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Energy Landscapes written by David Wales and published by Cambridge University Press. This book was released on 2003 with total page 696 pages. Available in PDF, EPUB and Kindle. Book excerpt: A self-contained account of energy landscape theory aimed at graduate students and researchers.
Book Synopsis Adsorption and Diffusion by : Hellmut G. Karge
Download or read book Adsorption and Diffusion written by Hellmut G. Karge and published by Springer Science & Business Media. This book was released on 2008-06-17 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Molecular Sieves - Science and Technology" covers, in a comprehensive manner, the science and technology of zeolites and all related microporous and mesoporous materials. The contributions are grouped together topically in such a way that each volume deals with a specific sub-field. Volume 7 treats fundamentals and analyses of adsorption and diffusion in zeolites including single-file diffusion. Various methods of measuring adsorption and diffusion are described and discussed.
Book Synopsis Emergent Phenomena in Correlated Matter by : Eva Pavarini
Download or read book Emergent Phenomena in Correlated Matter written by Eva Pavarini and published by Forschungszentrum Jülich. This book was released on 2013 with total page 562 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis New Quantum Monte Carlo Algorithms to Efficiently Utilize Massively Parallel Computers by : David Randall Kent
Download or read book New Quantum Monte Carlo Algorithms to Efficiently Utilize Massively Parallel Computers written by David Randall Kent and published by . This book was released on 2003 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis An Introduction to Quantum Monte Carlo Methods by : T Pang
Download or read book An Introduction to Quantum Monte Carlo Methods written by T Pang and published by Myprint. This book was released on 2016-12-07 with total page 80 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecules at Work by : Bruno Pignataro
Download or read book Molecules at Work written by Bruno Pignataro and published by John Wiley & Sons. This book was released on 2012-10-18 with total page 419 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book contains the contributions of selected young chemists from the field of nanotechnology and material sciences. The contributions are grouped under the following umbrella topics: Self assembly Nanomaterials Molecular Machinery This volume is an indispensable read for all materials scientists, organic, and inorganic chemists, Ph.D. students in chemistry and material sciences interested in seeing what tomorrow's chemistry will look like.
Book Synopsis An Advanced Course in Computational Nuclear Physics by : Morten Hjorth-Jensen
Download or read book An Advanced Course in Computational Nuclear Physics written by Morten Hjorth-Jensen and published by Springer. This book was released on 2017-05-09 with total page 654 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level text collects and synthesizes a series of ten lectures on the nuclear quantum many-body problem. Starting from our current understanding of the underlying forces, it presents recent advances within the field of lattice quantum chromodynamics before going on to discuss effective field theories, central many-body methods like Monte Carlo methods, coupled cluster theories, the similarity renormalization group approach, Green’s function methods and large-scale diagonalization approaches. Algorithmic and computational advances show particular promise for breakthroughs in predictive power, including proper error estimates, a better understanding of the underlying effective degrees of freedom and of the respective forces at play. Enabled by recent improvements in theoretical, experimental and numerical techniques, the state-of-the art applications considered in this volume span the entire range, from our smallest components – quarks and gluons as the mediators of the strong force – to the computation of the equation of state for neutron star matter. The lectures presented provide an in-depth exposition of the underlying theoretical and algorithmic approaches as well details of the numerical implementation of the methods discussed. Several also include links to numerical software and benchmark calculations, which readers can use to develop their own programs for tackling challenging nuclear many-body problems.
