Handbook of Computational Quantum Chemistry PDF Download
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Author: David B. Cook
Publisher: Courier Corporation
ISBN: 0486443078
Category : Science
Languages : en
Pages : 852
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Book Description
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.
Author: David B. Cook
Publisher: Courier Corporation
ISBN: 0486443078
Category : Science
Languages : en
Pages : 852
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Book Description
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.
Author: Wenjian Liu
Publisher: Springer
ISBN: 9783642407659
Category : Science
Languages : en
Pages : 0
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Book Description
This handbook covers new methodological developments and applications of relativistic quantum chemistry. It also pays attention to the foundation of relativistic quantum mechanics and addresses a number of fundamental issues that have not been covered by any book. For instance, what is the appropriate relativistic many-electron Hamiltonian? How to do relativistic explicit/local correlation? How to formulate relativistic properties? How to combine double-group and time-reversal symmetries? How to do QED calculations for molecules? Just to name a few. This book aims to establish the big picture of relativistic molecular quantum mechanics, ranging from pedagogic introduction for uninitiated readers, advanced methodologies and efficient algorithms for experts, to possible future perspectives, such that the reader knows when/how to apply/develop the methodologies. This self-contained two-volume book can be regarded as a supplement to the three-volume "Handbook of Computational Chemistry", which contains no relativity at all. It is to be composed of 6 sections with different chapters (will be further expanded), each of which is to be written by the most active experts, who will be invited upon approval of this proposal.
Author: Markus Reiher
Publisher: John Wiley & Sons
ISBN: 3527627499
Category : Science
Languages : en
Pages : 692
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Book Description
Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From the contents: * Fundamentals * Relativistic Theory of a Free Electron: Diracï¿1⁄2s Equation * Dirac Theory of a Single Electron in a Central Potential * Many-Electron Theory I: Quantum Electrodynamics * Many-Electron Theory II: Dirac-Hartree-Fock Theory * Elimination of the Small Component * Unitary Transformation Schemes * Relativistic Density Functional Theory * Physical Observables and Molecular Properties * Interpretive Approach to Relativistic Quantum Chemistry From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists.
Author: Jay Martin Anderson
Publisher: Courier Corporation
ISBN: 0486151484
Category : Science
Languages : en
Pages : 177
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Book Description
Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.
Author: Peter W. Atkins
Publisher: Oxford University Press
ISBN: 0199541426
Category : Science
Languages : en
Pages : 552
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Book Description
This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.
Author: R. Shankar
Publisher: Springer Science & Business Media
ISBN: 147570576X
Category : Science
Languages : en
Pages : 676
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Book Description
R. Shankar has introduced major additions and updated key presentations in this second edition of Principles of Quantum Mechanics. New features of this innovative text include an entirely rewritten mathematical introduction, a discussion of Time-reversal invariance, and extensive coverage of a variety of path integrals and their applications. Additional highlights include: - Clear, accessible treatment of underlying mathematics - A review of Newtonian, Lagrangian, and Hamiltonian mechanics - Student understanding of quantum theory is enhanced by separate treatment of mathematical theorems and physical postulates - Unsurpassed coverage of path integrals and their relevance in contemporary physics The requisite text for advanced undergraduate- and graduate-level students, Principles of Quantum Mechanics, Second Edition is fully referenced and is supported by many exercises and solutions. The book’s self-contained chapters also make it suitable for independent study as well as for courses in applied disciplines.
Author: Donald A Mcquarrie
Publisher:
ISBN: 9788176494236
Category :
Languages : en
Pages :
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Book Description
Author: Christopher J. Cramer
Publisher: John Wiley & Sons
ISBN: 1118712277
Category : Science
Languages : en
Pages : 624
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Book Description
Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
Author: James Binney
Publisher: Oxford University Press, USA
ISBN: 0199688575
Category : Science
Languages : en
Pages : 408
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Book Description
This title gives students a good understanding of how quantum mechanics describes the material world. The text stresses the continuity between the quantum world and the classical world, which is merely an approximation to the quantum world.
Author: David J. Griffiths
Publisher: Cambridge University Press
ISBN: 1108103146
Category : Science
Languages : en
Pages : 512
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Book Description
Changes and additions to the new edition of this classic textbook include a new chapter on symmetries, new problems and examples, improved explanations, more numerical problems to be worked on a computer, new applications to solid state physics, and consolidated treatment of time-dependent potentials.
