New Methods In Computational Quantum Mechanics

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New Methods In Computational Quantum Mechanics

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Author : Ilya Prigogine
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-09

New Methods In Computational Quantum Mechanics written by Ilya Prigogine and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-09 with Science categories.

The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry. This stand-alone work presents the cutting edge of research in computational quantum mechanics. Supplemented with more than 150 illustrations, it provides evaluations of a broad range of methods, including: * Quantum Monte Carlo methods in chemistry * Monte Carlo methods for real-time path integration * The Redfield equation in condensed-phase quantum dynamics * Path-integral centroid methods in quantum statistical mechanics and dynamics * Multiconfigurational perturbation theory-applications in electronic spectroscopy * Electronic structure calculations for molecules containing transition metals * And more Contributors to New Methods in Computational Quantum Mechanics KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia REINHOLD EGGER, Fakultät für Physik, Universität Freiburg, Freiburg, Germany ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York MARKUS P. FÜLSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California PER-ÅKE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden MANUELA MERCHán, Departamento de Química Física, Universitat de Valéncia, Spain LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois STEFANO OSS, Dipartimento di Fisica, Università di Trento and Istituto Nazionale di Fisica della Materia, Unità di Trento, Italy KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York BJÖRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden LUIS SERRANO-ANDRÉS, Department of Theoretical Chemistry, Chemical Center, Sweden PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden WALTER THIEL, Institut für Organische Chemie, Universität Zürich, Zürich, Switzerland GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania C. Z. Wang, Ames Laboratory and Department of Physi

Computational Quantum Mechanics For Materials Engineers

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Author : Levente Vitos
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-08-10

Computational Quantum Mechanics For Materials Engineers written by Levente Vitos and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-08-10 with Technology & Engineering categories.

This is the only book to cover the most recent developments in applied quantum theory and their use in modeling materials properties. It describes new approaches to modeling disordered alloys and focuses on those approaches that combine the most efficient quantum-level theories of random alloys with the most sophisticated numerical techniques. In doing so, it establishes a theoretical insight into the electronic structure of complex materials such as stainless steels, Hume-Rothery alloys and silicates.

Computational Quantum Mechanics

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Author : Joshua Izaac
language : en
Publisher: Springer
Release Date : 2019-02-15

Computational Quantum Mechanics written by Joshua Izaac and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-02-15 with Science categories.

Quantum mechanics undergraduate courses mostly focus on systems with known analytical solutions; the finite well, simple Harmonic, and spherical potentials. However, most problems in quantum mechanics cannot be solved analytically. This textbook introduces the numerical techniques required to tackle problems in quantum mechanics, providing numerous examples en route. No programming knowledge is required – an introduction to both Fortran and Python is included, with code examples throughout. With a hands-on approach, numerical techniques covered in this book include differentiation and integration, ordinary and differential equations, linear algebra, and the Fourier transform. By completion of this book, the reader will be armed to solve the Schrödinger equation for arbitrarily complex potentials, and for single and multi-electron systems.

New Methods In Computational Quantum Mechanics Volume 93

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Author : Ilya Prigogine
language : en
Publisher: Wiley-Interscience
Release Date : 1997-06-02

New Methods In Computational Quantum Mechanics Volume 93 written by Ilya Prigogine and has been published by Wiley-Interscience this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-06-02 with Science categories.

The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry. Supplemented with more than 150 illustrations, this volume provides evaluations of a broad range of methods, including: Quantum Monte Carlo methods in chemistry Monte Carlo methods for real-time path integration The Redfield equation in condensed-phase quantum dynamics Multiconfigurational perturbation theory—applications in electronic spectroscopy Electronic structure calculations for molecules containing transition metals And more.

Computational Techniques In Quantum Chemistry And Molecular Physics

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Author : Geerd H.F. Diercksen
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Computational Techniques In Quantum Chemistry And Molecular Physics written by Geerd H.F. Diercksen and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Mathematics categories.

This book contains the transcripts of the lectures presented at the NATO Advanced study Institute on "Computational Techniques in Quantum Chemistry and Molecular Physics", held at Ramsau, Germany, 4th - 21st Sept. 1974. Quantum theory was developed in the early decades of this century and was first applied to problems in chemistry and molecular physics as early as 1927. It soon emerged however, that it was impossible to con sider any but the simplest systems in any quantita tive detail because of the complexity of Schrodinger's equation which is the basic equation for chemical and molecular physics applications. This remained the si tuation until the development, after 1950, of elec tronic digital computers. It then became possible to attempt approximate solutions of Schrodinger's equa tion for fairly complicated systems, to yield results which were sufficiently accurate to make comparison with experiment meaningful. Starting in the early nineteen sixties in the United States at a few centres with access to good computers an enormous amount of work went into the development and implementation of schemes for approximate solu tions of Schrodinger's equation, particularly the de velopment of the Hartree-Fock self-consistent-field scheme. But it was soon found that the integrals needed for application of the methods to molecular problems are far from trivial to evaluate and cannot be easily approximated.

Computational Quantum Chemistry

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Author : Ram Yatan Prasad
language : en
Publisher: CRC Press
Release Date : 2021-03-10

Computational Quantum Chemistry written by Ram Yatan Prasad and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-03-10 with Science categories.

Computational Quantum Chemistry, Second Edition, is an extremely useful tool for teaching and research alike. It stipulates information in an accessible manner for scientific investigators, researchers and entrepreneurs. The book supplies an overview of the field and explains the fundamental underlying principles. It also gives the knowledge of numerous comparisons of different methods. The book consists of a wider range of applications in each chapter. It also provides a number of references which will be useful for academic and industrial researchers. It includes a large number of worked-out examples and unsolved problems for enhancing the computational skill of the users. Features Includes comprehensive coverage of most essential basic concepts Achieves greater clarity with improved planning of topics and is reader-friendly Deals with the mathematical techniques which will help readers to more efficient problem solving Explains a structured approach for mathematical derivations A reference book for academicians and scientific investigators Ram Yatan Prasad, PhD, DSc (India), DSc (hc) Colombo, is a Professor of Chemistry and former Vice Chancellor of S.K.M University, Jharkhand, India. Pranita, PhD, DSc (hc) Sri Lanka, FICS, is an Assistant Professor of Chemistry at Vinoba Bhave University, India.

Advances In Quantum Methods And Applications In Chemistry Physics And Biology

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Author : Matti Hotokka
language : en
Publisher: Springer
Release Date : 2016-08-23

Advances In Quantum Methods And Applications In Chemistry Physics And Biology written by Matti Hotokka and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-08-23 with Science categories.

Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology includes peer-reviewed contributions based on carefully selected presentations given at the 17th International Workshop on Quantum Systems in Chemistry, Physics, and Biology. New trends and state-of-the-art developments in the quantum theory of atomic and molecular systems, and condensed matter (including biological systems and nanostructures) are described by academics of international distinction.

Quantum Mechanics

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Author : Caio Lima Firme
language : en
Publisher: CRC Press
Release Date : 2022-06-15

Quantum Mechanics written by Caio Lima Firme and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-06-15 with Science categories.

Main features: i) A different approach for teaching Quantum Mechanics encompassing old quantum mechanics, matrix mechanics and wave mechanics in a historical perspective which helps to consolidate most important concepts of Quantum Mechanics; ii) Original information from the most important papers of Quantum Mechanics; iii) Derivation of all important equations of Quantum Mechanics, for example, Heisenberg’s uncertainty principle, de Broglie’s wave-particle duality, Schrödinger’s wave equation, etc., showing their interrelations through Dirac’s equations and other applications of matrix and wave mechanics; iv) Comprehensive mathematical support for the understanding of Quantum Mechanics; derivation of all equations make reading easier; v) The illustrations of the book cover examples, exercises and do-it-yourself activities; vi) Fundamentals of Fortran and numerical calculation along with the source codes for numerical solutions of several mathematical and quantum problems. All source codes are in the author’s site: (https://www.fortrancodes.com/); vii) Chapters devoted to linear algebra and differential equations applied to quantum mechanics and their numerical solutions; viii) Complete solution for the one-electron and two-electron problems using Schrödinger’s time independent equation along with their source codes.

Recent Advances In Relativistic Molecular Theory

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Author : Kimihiko Hirao
language : en
Publisher: World Scientific
Release Date : 2004-01-20

Recent Advances In Relativistic Molecular Theory written by Kimihiko Hirao and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-01-20 with Science categories.

Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the Schrödinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20-25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts' reviews of the methods and algorithms. This volume aims to disseminate aspects of relativistic many-electron theories and their exciting developments by practitioners. Together, the nine chapters provide an in-depth account of the most important topics of contemporary research in relativistic quantum chemistry, ranging from quasirelativistic effective core potential methods to relativistic coupled cluster theory.

Handbook Of Computational Quantum Chemistry

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Author : David B. Cook
language : en
Publisher: Courier Corporation
Release Date : 2005-08-02

Handbook Of Computational Quantum Chemistry written by David B. Cook and has been published by Courier Corporation this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-08-02 with Science categories.

This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.