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Quantum Monte Carlo For Electronic Structure
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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 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 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 Electronic Structure by : Richard M. Martin
Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2004-04-08 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: An important graduate textbook in condensed matter physics by highly regarded physicist.
Book Synopsis Monte Carlo Methods In Ab Initio Quantum Chemistry by : Brian L Hammond
Download or read book Monte Carlo Methods In Ab Initio Quantum Chemistry written by Brian L Hammond and published by World Scientific. This book was released on 1994-03-29 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 Theoretical Methods for Strongly Correlated Electrons by : David Sénéchal
Download or read book Theoretical Methods for Strongly Correlated Electrons written by David Sénéchal and published by Springer Science & Business Media. This book was released on 2006-05-09 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt: Focusing on the purely theoretical aspects of strongly correlated electrons, this volume brings together a variety of approaches to models of the Hubbard type - i.e., problems where both localized and delocalized elements are present in low dimensions. The chapters are arranged in three parts. The first part deals with two of the most widely used numerical methods in strongly correlated electrons, the density matrix renormalization group and the quantum Monte Carlo method. The second part covers Lagrangian, Functional Integral, Renormalization Group, Conformal, and Bosonization methods that can be applied to one-dimensional or weakly coupled chains. The third part considers functional derivatives, mean-field, self-consistent methods, slave-bosons, and extensions.
Book Synopsis Quantum Monte Carlo for Electronic Structure by : Maria Milagros Soto Rodriguez
Download or read book Quantum Monte Carlo for Electronic Structure written by Maria Milagros Soto Rodriguez and published by . This book was released on 1994 with total page 340 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 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 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 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 Electronic Structure of Quantum Confined Atoms and Molecules by : K.D. Sen
Download or read book Electronic Structure of Quantum Confined Atoms and Molecules written by K.D. Sen and published by Springer. This book was released on 2014-09-19 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present volume is a collection of review articles highlighting the fundamental advances made in this area by the internationally acclaimed research groups , most of them being pioneers themselves and coming together for the first time.
Book Synopsis Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy by : S. Langhoff
Download or read book Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy written by S. Langhoff and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 451 pages. Available in PDF, EPUB and Kindle. Book excerpt: The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiment. This focus is similar to the one taken in a book, Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. This is perhaps best illustrated in this volume by the chapter entitled `Spectroscopy of Large Organic Molecules' by Bjorn Roos and coworkers. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated ab initio study. For researchers, teachers and students in chemistry and physics.
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 Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems by :
Download or read book Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems written by and published by Academic Press. This book was released on 2018-01-03 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems, Volume 76, the latest release in the Advances in Quantum Chemistry series presents work and reviews of current work in quantum chemistry (molecules), but also includes scattering from atoms and solid state work of interest in physics. Topics covered in this release include the Present Status of Selected Configuration Interaction with Truncation Energy Error, Recent Developments in Asymptotic Expansions from Numerical Analysis and Approximation Theory, The kinetic energy Pauli enhancement factor and its role in determining the shell structure of atoms and molecules, Numerical Hartree-Fock and Many-Body Calculations for Diatomic Molecules, and more. - Provides reports on current work in molecular and atomic quantum mechanics - Contains work reported by many of the best scientists in the field - Presents the latest release in the Advances in Quantum Chemistry series
Book Synopsis Electronic Structure of Strongly Correlated Materials by : Vladimir Anisimov
Download or read book Electronic Structure of Strongly Correlated Materials written by Vladimir Anisimov and published by Springer Science & Business Media. This book was released on 2010-07-23 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic structure and physical properties of strongly correlated materials containing elements with partially filled 3d, 4d, 4f and 5f electronic shells is analyzed by Dynamical Mean-Field Theory (DMFT). DMFT is the most universal and effective tool used for the theoretical investigation of electronic states with strong correlation effects. In the present book the basics of the method are given and its application to various material classes is shown. The book is aimed at a broad readership: theoretical physicists and experimentalists studying strongly correlated systems. It also serves as a handbook for students and all those who want to be acquainted with fast developing filed of condensed matter physics.
