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Author : Willard Roger Brown
Publisher :
ISBN 13 :
Total Pages : 278 pages
Book Rating : 4.:/5 (34 download)
Download or read book Quantum Monte Carlo for Vibrating Molecules written by Willard Roger Brown and published by . This book was released on 1996 with total page 278 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : James B. Anderson
Publisher : Oxford University Press
ISBN 13 : 0199718741
Total Pages : 200 pages
Book Rating : 4.1/5 (997 download)
Download or read book Quantum Monte Carlo written by James B. Anderson and published by Oxford University Press. This book was released on 2007-06-18 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.
Author : Joel M Bowman
Publisher : World Scientific
ISBN 13 : 9811237921
Total Pages : 603 pages
Book Rating : 4.8/5 (112 download)
Download or read book Vibrational Dynamics Of Molecules written by Joel M Bowman and published by World Scientific. This book was released on 2022-06-14 with total page 603 pages. Available in PDF, EPUB and Kindle. Book excerpt: Vibrational Dynamics of Molecules represents the definitive concise text on the cutting-edge field of vibrational molecular chemistry. The chapter contributors are a Who's Who of world leaders in the field. The editor, Joel Bowman, is widely considered as one of the founding fathers of theoretical reaction dynamics. The included topics span the field, from fundamental theory such as collocation methods and vibrational CI methods, to interesting applications such as astrochemistry, supramolecular systems and virtual computational spectroscopy. This is a useful reference for theoretical chemists, spectroscopists, physicists, undergraduate and graduate students, lecturers and software developers.
Author : William A Lester Jr.
Publisher : World Scientific
ISBN 13 : 9814488607
Total Pages : 328 pages
Book Rating : 4.8/5 (144 download)
Download or read book Recent Advances in Quantum Monte Carlo Methods — Part II written by William A Lester Jr. and published by World Scientific. This book was released on 2002-02-27 with total page 328 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. Contents:Theory/Algorithm DevelopmentProperties of Ground State Atoms and MoleculesExcited Electronic StatesLarge Systems and ClustersCondensed Matter Readership: Graduate students and researchers in theoretical chemistry, computational physics, theoretical condensed matter physics, applied physics and applied mathematics. Keywords:
Author : W. A. Lester
Publisher : World Scientific
ISBN 13 : 9810249454
Total Pages : 329 pages
Book Rating : 4.8/5 (12 download)
Download or read book Recent Advances in Quantum Monte Carlo Methods written by W. A. Lester and published by World Scientific. This book was released on 1997 with total page 329 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book consist of 16 chapters written by some of the most notable researchers in the field of quantum Monte Carlo, highlighting the advances made since Lester Iris 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.
Author :
Publisher : Elsevier
ISBN 13 : 9780080560793
Total Pages : 460 pages
Book Rating : 4.5/5 (67 download)
Download or read book Advances in Molecular Vibrations and Collision Dynamics written by and published by Elsevier. This book was released on 1998-09-25 with total page 460 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume focuses on molecular clusters, bound by van der Waals interactions and hydrogen bonds. Twelve chapters review a wide range of recent theoretical and experimental advances in the areas of cluster vibrations, spectroscopy, and reaction dynamics. The authors are leading experts, who have made significant contributions to these topics. The first chapter describes exciting results and new insights in the solvent effects on the short-time photo fragmentation dynamics of small molecules, obtained by combining heteroclusters with femtosecond laser excitation. The second is on theoretical work on effects of single solvent (argon) atom on the photodissociation dynamics of the solute H2O molecule. The next two chapters cover experimental and theoretical aspects of the energetics and vibrations of small clusters. Chapter 5 describes diffusion quantum Monte Carlo calculations and non additive three-body potential terms in molecular clusters. The next six chapters deal with hydrogen-bonded clusters, reflecting the ubiquity and importance of hydrogen-bonded networks. The final chapter provides the microscopic theory of the dynamics and spectroscopy of doped helium cluster, highly quantum systems whose unusual properties have been studied extensively in the past couple of years.
Author : James B. Anderson
Publisher : OUP USA
ISBN 13 : 0195310101
Total Pages : 200 pages
Book Rating : 4.1/5 (953 download)
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.
Author : Claudia Filippi
Publisher :
ISBN 13 :
Total Pages : 28 pages
Book Rating : 4.E/5 ( download)
Download or read book Multiconfiguration Wavefunctions for Quantum Monte Carlo Calculations of First-row Diatomic Molecules written by Claudia Filippi and published by . This book was released on 1996 with total page 28 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : W. A. Lester
Publisher : World Scientific
ISBN 13 : 9789812775696
Total Pages : 332 pages
Book Rating : 4.7/5 (756 download)
Download or read book Recent Advances in Quantum Monte Carlo Methods written by W. A. Lester and published by World Scientific. This book was released on 2002 with total page 332 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.
Author : Jianzhong Wu
Publisher : Springer
ISBN 13 : 9811025029
Total Pages : 324 pages
Book Rating : 4.8/5 (11 download)
Download or read book Variational Methods in Molecular Modeling written by Jianzhong Wu and published by Springer. This book was released on 2016-12-17 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors. All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical understanding rather than on rigorous mathematical derivations, the content is accessible to graduate students and researchers in the broad areas of materials science and engineering, chemistry, chemical and biomolecular engineering, applied mathematics, condensed-matter physics, without specific training in theoretical physics or calculus of variations.
Author : Leticia González
Publisher : John Wiley & Sons
ISBN 13 : 1119417759
Total Pages : 52 pages
Book Rating : 4.1/5 (194 download)
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.
Author : Juan Carlos Cuevas
Publisher : World Scientific
ISBN 13 : 9814282588
Total Pages : 724 pages
Book Rating : 4.8/5 (142 download)
Download or read book Molecular Electronics written by Juan Carlos Cuevas and published by World Scientific. This book was released on 2010 with total page 724 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a comprehensive overview of the rapidly developing field of molecular electronics. It focuses on our present understanding of the electrical conduction in single-molecule circuits and provides a thorough introduction to the experimental techniques and theoretical concepts. It will also constitute as the first textbook-like introduction to both the experiment and theory of electronic transport through single atoms and molecules. In this sense, this publication will prove invaluable to both researchers and students interested in the field of nanoelectronics and nanoscience in general. Molecular Electronics is self-contained and unified in its presentation. It may be used as a textbook on nanoelectronics by graduate students and advanced undergraduates studying physics and chemistry. In addition, included are previously unpublished material that will help researchers gain a deeper understanding into the basic concepts involved in the field of molecular electronics.
Author :
Publisher : Elsevier
ISBN 13 : 0080561446
Total Pages : 497 pages
Book Rating : 4.0/5 (85 download)
Download or read book Advances in Atomic, Molecular, and Optical Physics written by and published by Elsevier. This book was released on 1994-07-26 with total page 497 pages. Available in PDF, EPUB and Kindle. Book excerpt: The latest volume in the highly acclaimed series addresses atomic collisions, assessing the status of the current knowledge, identifying deficiencies, and exploring ways to improve the quality of cross-section data.Eleven articles, written by foremost experts, focus on cross-section determination by experiment or theory, on needs in selected applications, and on efforts toward the compilation and dissemination of data. This is the first volume edited under the additional direction of Herbert Walther. Presents absolute cross sections for atomic collisions Uses benchmark measurements and benchmark calculations Discusses needs for cross-section data in applications Contains a guide to data resources, bibliographies, and compendia
Author : Roberto Marquardt
Publisher : Elsevier
ISBN 13 : 0128172355
Total Pages : 376 pages
Book Rating : 4.1/5 (281 download)
Download or read book Molecular Spectroscopy and Quantum Dynamics written by Roberto Marquardt and published by Elsevier. This book was released on 2020-09-18 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Spectroscopy and Quantum Dynamics, an exciting new work edited by Professors Martin Quack and Roberto Marquardt, contains comprehensive information on the current state-of-the-art experimental and theoretical methods and techniques used to unravel ultra-fast phenomena in atoms, molecules and condensed matter, along with future perspectives on the field. Contains new insights into the quantum dynamics and spectroscopy of electronic and nuclear motion Presents the most recent developments in the detection and interpretation of ultra-fast phenomena Includes a discussion of the importance of these phenomena for the understanding of chemical reaction dynamics and kinetics in relation to molecular spectra and structure
Author : Ilya Prigogine
Publisher : John Wiley & Sons
ISBN 13 : 0471214523
Total Pages : 605 pages
Book Rating : 4.4/5 (712 download)
Download or read book Advances in Chemical Physics, Volume 125 written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2003-01-31 with total page 605 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Chemical Physics covers recent advances at the cutting edge of research relative to chemical physics. The series, Advances in Chemical Physics, provides a forum for critical, authoritative evaluations of advances in every area of the discipline.
Author : Martin Quack
Publisher : John Wiley & Sons
ISBN 13 : 0470066539
Total Pages : 2236 pages
Book Rating : 4.4/5 (7 download)
Download or read book Handbook of High-resolution Spectroscopy written by Martin Quack and published by John Wiley & Sons. This book was released on 2011-09-26 with total page 2236 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of High-Resolution Spectroscopy has been considerably extended and even redefined in some areas. Combining the knowledge of spectroscopy, laser technology, chemical computation, and experiments, Handbook of High-Resolution Spectroscopy provides a comprehensive survey of the whole field as it presents itself today, with emphasis on the recent developments. This essential handbook for advanced research students, graduate students, and researchers takes a systematic approach through the range of wavelengths and includes the latest advances in experiment and theory that will help and guide future applications. The first comprehensive survey in high-resolution molecular spectroscopy for over 15 years Brings together the knowledge of spectroscopy, laser technology, chemical computation and experiments Brings the reader up-to-date with the many advances that have been made in recent times Takes the reader through the range of wavelengths, covering all possible techniques such as Microwave Spectroscopy, Infrared Spectroscopy, Raman Spectroscopy, VIS, UV and VUV Combines theoretical, computational and experimental aspects Has numerous applications in a wide range of scientific domains Edited by two leaders in this field Provides an overview of rotational, vibration, electronic and photoelectron spectroscopy Volume 1 - Introduction: Fundamentals of Molecular Spectroscopy Volume 2 - High-Resolution Molecular Spectroscopy: Methods and Results Volume 3 - Special Methods & Applications
Author : Mehul Vasant Patel
Publisher :
ISBN 13 :
Total Pages : 288 pages
Book Rating : 4.:/5 (34 download)
Download or read book Quantum Monte Carlo Studies of Molecules in Quantum Clusters written by Mehul Vasant Patel and published by . This book was released on 2001 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt:
