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2 edition of Linear-Scaling Techniques in Computational Chemistry and Physics found in the catalog.

Linear-Scaling Techniques in Computational Chemistry and Physics

Methods and Applications

by Robert ZaleЕ›ny

  • 214 Want to read
  • 32 Currently reading

Published by Springer Science+Business Media B.V. in Dordrecht .
Written in English

    Subjects:
  • Chemistry

  • Edition Notes

    Statementedited by Robert Zalesny, Manthos G. Papadopoulos, Paul G. Mezey, Jerzy Leszczynski
    SeriesChallenges and Advances in Computational Chemistry and Physics -- 13
    ContributionsPapadopoulos, Manthos G., Mezey, Paul G., Leszczyński, Jerzy, SpringerLink (Online service)
    The Physical Object
    Format[electronic resource] :
    ID Numbers
    Open LibraryOL25562344M
    ISBN 109789048128525, 9789048128532

    Description: Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical is the first. Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.


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Linear-Scaling Techniques in Computational Chemistry and Physics by Robert ZaleЕ›ny Download PDF EPUB FB2

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"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended.

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Get this from a library. Linear-scaling techniques in computational chemistry and physics: methods and applications. [Robert Zaleśny;] -- Computational chemistry methods have become increasingly important in recent years, as manifested by their rapidly extending applications in a large number of diverse fields.

The ever-increasing size. This text systematically reviews recent developments in linear-scaling methods Linear-Scaling Techniques in Computational Chemistry and Physics book their applications in computational chemistry and physics. Heavy emphasis is placed on.

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only do ebook promotions online and we does not distribute any free download of ebook on this site. * Linear-scaling techniques and the fast multipole method This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics.

It is also highly recommended. Mezey P.G. () Linear Scaling Methods Using Additive Fuzzy Density Fragmentation. In: Zalesny R., Papadopoulos M., Mezey P., Leszczynski J. (eds) Linear-Scaling Techniques in Computational Chemistry and Physics. Challenges and Advances in Computational Chemistry and Physics, vol Springer, Dordrecht.

First Online 22 February Cited by: 2. "Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory.5/5(1).

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Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced.

Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications ( by Papadopoulos, M. G., Zalesn ISBN: List Price: $ $ "Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics.

In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory.

Next Ebook Listing: Linear-Scaling Techniques in Computational Chemistry and Physics: 13 (Challenges and Advances in Computational Chemistry and Physics) Pdf Recent Searches: A System of Orthopaedic Medicine Pdf Kindle Free Download. Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics.

Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods.

This is the first comprehensive, up-to-date and technical work to cover all. Linear-scaling methods exploit physical locality by approximating distant interactions, to reduce computational complexity so that cost is proportional to system size.

Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications eBooks & eLearning Posted by insetes at July 8, Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications By Peter Pulay (auth.), Robert Zalesny, Manthos G.

Papadopoulos, Paul G. Mezey, Jerzy Leszczynski (eds.). This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics.

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Trends in Computational Nanomechanics reviews recent advances in analytical and computational modeling frameworks to describe the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum.

Linear-Scaling Techniques in Computational Chemistry and Physics. Paul G. Mezey 4/5(1). Chemistry, Physical and theoretical – Data processing. Chemistry, Physical and theoretical – Mathematical models. Title. QDE4C73 – dc22 British Library Cataloguing in Publication Data A catalogue record for this book is available from the British Library ISBN (cased) ISBN File Size: 6MB.

Physics > Computational Physics. arXiv (physics) [Submitted on 30 Maylast revised 26 Jun (this version, v3)] Title: Linear-scaling and parallelizable algorithms for stochastic quantum chemistry.

Authors: George H. Booth, Simon D. Smart, Ali by: The fragment molecular orbital method (FMO) is a computational method that can compute very large molecular systems with thousands of atoms using ab initio quantum-chemical wave functions. Contents 1 History of FMO and related methods. A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems.

Provides nonmathematical explanations of advanced topics in computational chemistry. Focuses on when and how to apply different computational techniques.

Computational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This series is essential in keeping those individuals involved in these fields abreast of recent developments in computational chemistry.

this volume, like those prior to it, features chapters by experts in various fields of computational chemistry. volume 23 covers linear scaling methods for quantum chemistry, variational transition state theory, coarse grain modeling of polymers, support vector machines, conical intersections, analysis of information content using shannon entropy, and historical insights into how computing Manufacturer: Wiley-VCH.

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed this theory, the properties of a many-electron system can be determined by using.

The book gives a comprehensive, in-depth overview of the available quantum-chemistry methods for intermolecular interactions and details the most relevant fields of application for those techniques.

Theory and applications are put side-by-side, which allows the reader to gauge the strengths and weaknesses of different computational techniques. Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications Springer Netherlands Peter Pulay (auth.), Robert Zalesny, Manthos G.

Papadopoulos, Paul G. Mezey, Jerzy Leszczynski (eds.). This book is a must for researchers in the field of quantumchemistry as well as for nonspecialists who wish to acquire athorough understanding of ab initio molecular electronic-structuretheory and its applications to problems in chemistry and is also highly recommended for the teaching of graduates andadvanced undergraduates.

This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics.

It is also highly recommended for the teaching of graduates and advanced undergraduates/5(5). This work addresses the computation of excited-state properties of systems containing thousands of atoms.

To achieve this, the author combines the linear response formulation of time-dependent density functional theory (TDDFT) with linear-scaling techniques known from ground-stateBrand: Springer International Publishing. Density Matrix Methods in Linear Scaling Electronic Structure Theory.

Linear-Scaling Techniques in Computational Chemistry and Physics, () Computing matrix by: A new approach to solving the Time-Dependent Self-Consistent-Field equations is developed based on the double quotient formulation of Tsiper (J. Phys. Dual channel, quasi-independent non-linear optimization of these quotients is found to yield convergence rates approaching those of the best case (single channel) Tamm-Dancoff by: An update of a comprehensive text, which covers all the important aspects of modern molecular electronic-structure theory providing in-depth background material.

It derives in detail important working equations of computational electronic-structure theory that readers are. Linear-Scaling Techniques in Computational Chemistry and Physics, () Sparse linear models: Variational approximate inference and Bayesian experimental design.

Journal of Physics: Conference SeriesCited by:. Alanine scanning is a pdf experimental tool for understanding the key interactions in protein–protein interfaces.

Linear scaling semiempirical quantum mechanical calculations are now sufficiently fast and robust to allow meaningful calculations on large systems such as proteins, RNA and DNA.Linear scaling techniques in quantum chemistry are becoming more widely implemented in software packages.

The bench chemist who is inclined to use this software ought not treat it as a black box, but instead should be cognizant of the assumptions, approximations .Electronic structure problems are studied in ebook matter physics and theoretical chemistry to provide important insights into the properties of matter.

This graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods.