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Methods in Computational Chemistry: Volume 3: Concurrent Computation in Chemical Calculations

Editat de Stephen Wilson
en Limba Engleză Paperback – 6 dec 2013
Recent years have seen the proliferation of new computer designs that employ parallel processing in one form or another in order to achieve maximum performance. Although the idea of improving the performance of computing machines by carrying out parts of the computation concurrently is not new (indeed, the concept was known to Babbage ), such machines have, until fairly recently, been confined to a few specialist research laboratories. Nowadays, parallel computers are commercially available and they are finding a wide range of applications in chemical calculations. The purpose of this volume is to review the impact that the advent of concurrent computation is already having, and is likely to have in the future, on chemical calculations. Although the potential of concurrent computation is still far from its full realization, it is already clear that it may turn out to be second in importance only to the introduction of the electronic digital computer itself.
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Specificații

ISBN-13: 9781461574187
ISBN-10: 1461574188
Pagini: 264
Ilustrații: XIII, 247 p. 50 illus.
Dimensiuni: 152 x 229 x 14 mm
Greutate: 0.36 kg
Ediția:1989
Editura: Springer Us
Colecția Springer
Locul publicării:New York, NY, United States

Public țintă

Research

Cuprins

1. Relativistic Atomic Structure Calculations.- 1. Methods of Relativistic Atomic Structure Calculation.- 2. Basic Formulas of Relativistic Atomic Structure Theory.- 3. Implementation of the Theory.- 4. Outlook.- References.- 2. Relativistic Molecular Structure Calculations.- 1. Introduction.- 2. Relativistic Molecular Quantum Mechanics.- 3. Relativistic Independent Electron Models.- 4. Electron Correlation.- 5. The Algebraic Approximation.- 6. Conclusions and Future Prospects.- References.- 3. The Relativistic Effective Core Potential Method.- 1. Introduction.- 2. The Effective Core Potential Method.- 3. Relativistic Quantum Mechanics.- 4. The Relativistic Effective Core Potential.- 5. Applications.- 6. Conclusions.- References.- 4. Semiempirical Relativistic Molecular Structure Calculations.- 1. Introduction.- 2. Methods.- 3. Applications.- Appendix A: Where to Find REX Parameters.- Appendix B: The ITEREX 87 Program.- References.- 5. Relativistic Many-Body Perturbation Theory.- 1. Introduction.- 2. Fundamental Problems.- 3. Electron Correlation Methods.- 4. Diagrammatic Many-Body Perturbation Theory.- 5. Relativistic Basis Sets.- 6. A Comparison of Methods.- 7. Basis-Set Studies of Relativistic Many-Body Perturbation Theory.- 8. Summary and Conclusions.- References.- of Previous Volume.- Author Index.

Descriere

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When, forty years ago, as a student of Charles Coulson in Oxford I began work in theoretical chemistry, I was provided with a Brunsviga calculator-a small mechanical device with a handle for propulsion, metal levers for setting the numbers, and a bell that rang to indicate overflow. What has since come to be known as computational chemistry was just beginning. There followed a long period in which the fundamental theory of the "golden age" (1925-1935) was extended and refined and in which the dreams of the early practitioners were gradually turned into hard arithmetic reality. As a still-computing survivor from the early postwar days now enjoying the benefits of unbelievably improved hardware, I am glad to contribute a foreword to this series and to have the opportunity of providing a little historical perspective. After the Brunsviga came the electromechanical machines of the late 1940s and early 1950s, and a great reduction in the burden of calculating molecular wavefunctions. We were now happy. At least for systems con­ taining a few electrons it was possible to make fully ab initio calculations, even though semiempirical models remained indispensable for most molecules of everyday interest. The 1950 papers of Hall and of Roothaan represented an important milestone along the road to larger-scale non­ empirical calculations, extending the prewar work of Hartree and Fock from many-electron atoms to many-electron molecules-and thus into "real chemistry.