Methods in Computational Molecular Physics

This NATO Advanced Study Institute was concerned with modern ab initio methods for the determination of the electronic structure of molecules. Recent years have seen considerable progress in computer technology and computer science and these developments have had a very significant influence on computational molecular physics. Progress in computer technology has led to increasingly larger and faster systems as well as powerful minicomputers. Simultaneous research in computer science has explored new methods for the optimal use of these resources. To a large extent develop­ ments in computer technology, computer science and computational molecular physics have been mutually dependent. The availability of new computational resources, particularly minicomputers and, more recently, vector processors, has stimulat'ed a great deal of research in molecular physics. Well established techniques have been reformulated to make more efficient use of the new computer technology and algorithms which were previously computationally intractable have now been successfully implemented. This research has given a new and exciting insight into molecular structure and molecular processes by enabling smaller systems to be studied in greater detail and larger systems to be studied for the first time.

Dedication. Preface. Acknowledgments. Clifford Geometric Algebras in Multilinear Algebra and Non-Euclidean Geometries.- Geometric algebra Projective Geometries; Affine and other geometries; Affine Geometry of pseudo-euclidean space; Conformal Geometry and the Horosphere; References. Content-Based Information Retrieval by Group Theoretical Methods.- Introduction; Motivating Examples; General Concept; Fault Tolerance.- Applications, Prototypes, and Test Results; Related Work and Future Research; References.- Four Problems in Radar.-Introduction; Radar Fundamentals; Radar Waveforms; Signal Processing; Space-Time Adaptive Processing; Four Problems in Radar; Conclusions. Introduction to Generalized Classical and Quantum Signal and System Theories on Groups and Hypergroups.-Generalized classical signal/system theory on hypergroups; Generalized quantum signal/system theory on hypergroups; Conclusion; References. Lie Groups and Lie Algebras in Robotics.- Introduction -- Rigid Body Motions; Lie Groups; Finite Screw Motions; Mechanical Joints; Invisible Motion and Gripping; Forward Kinematics; Lie Algebra; The Adjoint Representation; The Exponential Map Derivatives of Exponentials; Jacobians; Concluding Remarks; References. Quantum/Classical Interface: a Geometric Approach from the Classical Side.- Introduction Paravector Space as Spacetime; Eigenspinors; Spin; Dirac Equation; Bell's Theorem; Qubits and Entanglement; Conclusions; References. PONS, Reed-Muller Codes, and Group Algebras.- Introduction; Analytic Theory of One-Dimensional PONS (Welti); Shapiro Sequences, Reed-Muller Codes, and Functional Equations; Group Algebras; Reformulation of Classical PONS; Group Algebra of Classical PONS; GroupAlgebra Convolution; Splitting Sequences; Historical Appendix on PONS; References. Clifford Algebras as a Unified Language.- Introduction; Clifford algebras as models of physical spaces; Clifford Algebras as Models of Perceptual Multicolor Spaces; Hypercomplex-Valued invariants of nD multicolor images; Conclusions; Acknowledgments; References. Recent Progress and Applications in Group FFTs.-Introduction; Finite group FFTs; FFTs for compact groups; Noncompact groups; References. Group Filters and Image Processing.- Introduction: Classical Digital Signal Processing; Abelian Group DSP; Nonabelian Groups; Examples; Group Transforms; Group Filters; Line-like Images; Acknowledgments; References. A Geometric Algebra Approach to Some Problems of Robot Vision.- Introduction; Local Analysis of Multi-dimensional Signals; Knowledge Based Neural Computing; Acknowledgments; References. Group Theory in Radar and Signal Processing.- Introduction; How a Radar Works; Representations; Representations and Radar; Ambiguity Functions; The Wide Band Case; References. Geometry of Paravector Space with Applications to Relativistic Physics.- Clifford Algebras in Physics; Paravector Space as Spacetime; Interpretation; Eigenspinors; Maxwell's Equation; Conclusions; References. A Unified Approach to Fourier-Clifford-Prometheus Transforms- Introduction; New construction of classical and multiparametric Prometheus transforms; PONS associated with Abelian groups; Fast Fourier-Prometheus Transforms; Conclusions; Acknowledgments; References. Fast Color Wavelet Transforms.- Introduction; Color images; Color Wavelet-Haar-Prometheus transforms; Edge detection and compression of color images; Conclusion; Acknowledgments; References. Selected Problems; Various Authors.- Transformations of Euclidean Space and Clifford Geometric; Algebra; References; On the Distribution of Kloosterman Sums on Polynomials over Quaternions; References; Harmonic Sliding Analysis Problems; References; Spectral Analysis under Conditions of Uncertainty; A Canonical Basis for Maximal Tori of the Reductive Centrizer of a Nilpotent Element; References; 6 The Quantum Chaos Conjecture References; Four Problems in Radar; Topic Index; Author Index