In Periodic Nanostructures, the authors demonstrate that structural periodicity in various nanostructures has been proven experimentally. The text covers the coalescence reactions, studied by electronic microscopy, and shows that the nanoworld is continuous, giving rise to zero- (fullerenes), one- (tubules), two-(graphite) and three-(diamond, spongy carbon) dimensional carbon allotropes.

The authors explore foam-like carbon structures, which relate to schwarzites, and which represent infinite periodic minimal surfaces of negative curvature. They show that these structures contain polygons (with dimensions larger than hexagons w.r.t. to graphite) that induce this negative curvature. The units of these structures appear as nanotube junctions (produced via an electron beam) that have wide potential molecular electronics applications. Self-assembled supramolecular structures (of various tessellation) and diamond architectures are also proposed. The authors propose that the periodicity of close repeat units of such structures is most evident not only in these formations but also present in all of the carbon allotropes. It is also shown that depending on the lattice tessellation, heteroatom type, and/or doping, metal nanostructures (nanotubes in particular) can display both metallic and semiconductor characteristics. Therefore, their properties can be manipulated by chemical functionalization. The authors therefore suggest that nanostructures have heralded a new generation of nanoscale biological, chemical, and physical devices.

The text also provides literature and data on the field of nanostructure periodicity and the authors own results on nanostructure building and energy calculations as well as topological characterization by means of counting polynomials of periodic nanostructures. The aromaticity of various coverings of graphitic structures is also discussed.

This book is aimed at scientists working in the field of nanoscience and nanotechnology, Ph.D. and MSc. degree students, and others interested in the amazing nanoarchitectures that could inspire the cities of the future."

This volume develops multiscale and multiphysics simulation methods to understand nano- and bio-systems by overcoming the limitations of time- and length-scales. Here the key issue is to extend current computational simulation methods to be useful for providing microscopic understanding of complex experimental systems. This thesis discusses the multiscale simulation approaches in nanoscale metal-insulator-metal junction, molecular memory, ionic transport in zeolite systems, dynamics of biomolecules such as lipids, and model lung system. Based on the cases discussed here, the author suggests various systematic strategies to overcome the limitations in time- and length-scales of the traditional monoscale approaches.

This book presents the state-of-the-art in simulation on supercomputers. Leading researchers present results achieved on systems of the High Performance Computing Center Stuttgart (HLRS) for the year 2006. The reports cover all fields of computational science and engineering ranging from CFD via computational physics and chemistry to computer science with a special emphasis on industrially relevant applications. The book comes with illustrations and tables.

This book delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties.

The discussions and plans on all scienti?c, advisory, and political levels to realize an even larger "European Supercomputer" in Germany, where the hardware costs alone will be hundreds of millions Euro - much more than in the past - are getting closer to realization. As part of the strategy, the three national supercomputing centres HLRS (Stuttgart), NIC/JSC (Julic ] h) and LRZ (Munich) have formed the Gauss Centre for Supercomputing (GCS) as a new virtual organization enabled by an agreement between the Federal Ministry of Education and Research (BMBF) and the state ministries for research of Baden-Wurttem ] berg, Bayern, and Nordrhein-Westfalen. Already today, the GCS provides the most powerful high-performance computing - frastructure in Europe. Through GCS, HLRS participates in the European project PRACE (Partnership for Advances Computing in Europe) and - tends its reach to all European member countries. These activities aligns well with the activities of HLRS in the European HPC infrastructure project DEISA (Distributed European Infrastructure for Supercomputing Appli- tions) and in the European HPC support project HPC-Europa. Beyond that, HLRS and its partners in the GCS have agreed on a common strategy for the installation of the next generation of leading edge HPC hardware over the next ?ve years. The University of Stuttgart and the University of Karlsruhe have furth- more agreed to bundle their competences and resources."

It is an indisputable fact that computational physics form part of the essential landscape of physical science and physical education. When writing such a book, one is faced with numerous decisions, e. g. : Which topics should be included? What should be assumed about the readers' prior knowledge? How should balance be achieved between numerical theory and physical application? This book is not elementary. The reader should have a background in qu- tum physics and computing. On the other way the topics discussed are not addressed to the specialist. This work bridges hopefully the gap between - vanced students, graduates and researchers looking for computational ideas beyond their fence and the specialist working on a special topic. Many imp- tant topics and applications are not considered in this book. The selection is of course a personal one and by no way exhaustive and the material presented obviously reflects my own interest. What is Computational Physics? During the past two decades computational physics became the third fun- mental physical discipline. Like the 'traditional partners' experimental physics and theoretical physics, computational physics is not restricted to a special area, e. g. , atomic physics or solid state physics. Computational physics is a meth- ical ansatz useful in all subareas and not necessarily restricted to physics. Of course this methods are related to computational aspects, which means nume- cal and algebraic methods, but also the interpretation and visualization of huge amounts of data.

Comprehensive theoretical and experimental analysis of UV-radiation and low energy electron induced phenomena in nucleic acid bases (NABs) and base assemblies are presented in this book. NABs are highly photostable; the absorbed energy is dissipated in the form of ultrafast nonradiative decay. This book highlights the possible mechanisms of these phenomena which is important for all living species and discusses technical challenges in exploration of these processes.

Non-Linear Optical Properties of Matter: From Molecules to Condensed Phases attempts to draw together both theory and application in this field. As such it will be of interest to both experimentalists and theoreticians alike. Divided into two parts, Part 1 is concerned with the theory and computing of non-linear optical (NLO) properties while Part 2 reviews the latest developments in experimentation.

Part 1: Surveys the current advances in the computation of the NLO properties of molecules, crystalline solids and nano-particles. It examines the methods employed to compute the properties of both microscopic and macroscopic forms of matter.

Part 2: Covers the recent advances on the NLO properties of organometallic compounds, rotaxanes, glasses, Langmuir-Blodget films, gold and silver nano-particles etc. Strategies to develop novel NLO materials are also discussed along with the Hyper-Rayleigh scattering technique.

"Multi-scale Quantum Models for Biocatalysis" explores various molecular modelling techniques and their applications in providing an understanding of the detailed mechanisms at play during biocatalysis in enzyme and ribozyme systems. These areas are reviewed by an international team of experts in theoretical, computational chemistry, and biophysics.

This book presents detailed reviews concerning the development of various techniques, including ab initio molecular dynamics, density functional theory, combined QM/MM methods, solvation models, force field methods, and free-energy estimation techniques, as well as successful applications of multi-scale methods in the biocatalysis systems including several protein enzymes and ribozymes.

This book is an excellent source of information for research professionals involved in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology and for students exposed to these research areas.

This book covers the results obtained in the Tera op Workbench project during a four years period from 2004 to 2008. The Tera op Workbench project is a colla- ration betweenthe High PerformanceComputingCenter Stuttgart (HLRS) and NEC Deutschland GmbH (NEC-HPCE) to support users to achieve their research goals using high performance computing. The Tera op Workbench supports users of the HLRS systems to enable and - cilitate leading edge scienti c research. This is achieved by optimizing their codes and improving the process work ow which results from the integration of diff- ent modules into a "hybrid vector system." The assessment and demonstration of industrial relevance is another goal of the cooperation. The Tera op Workbench project consists of numerous individual codes, grouped together by application area and developed and maintained by researchers or c- mercial organizations. Within the project, several of the codes have shown the ab- ity to reach beyond the TFlop/s threshold of sustained performance. This created the possibility for new science and a deeper understanding of the underlying physics. The papers in this book demonstrate the value of the project for different scienti c areas.

This book is an extensive revision of the earlier 2nd Edition with the same title, of 1988. The book has been rewritten in, I hope, a much more did- tic manner. Subjects such as discretisations or methods for solving ordinary di?erential equations are prepared carefully in early chapters, and assumed in later chapters, so that there is clearer focus on the methods for partial di?erential equations. There are many new examples, and all programs are inFortran90/95, whichallows amuchclearerprogrammingstylethanearlier Fortran versions. In the years since the 2nd Edition, much has happened in electrochemical digital simulation. Problems that ten years ago seemed insurmountable have been solved, such as the thin reaction layer formed by very fast homogeneous reactions, or sets of coupled reactions. Two-dimensional simulations are now commonplace, and with the help of unequal intervals, conformal maps and sparse matrix methods, these too can be solved within a reasonable time. Techniques have been developed that make simulation much more e?cient, so that accurate results can be achieved in a short computing time. Stable higher-order methods have been adapted to the electrochemical context. The book is accompanied (on the webpage www.springerlink.com/ openurl.asp?genre=issue&issn=1616-6361&volume=666) by a number of - ample procedures and programs, all in Fortran 90/95. These have all been veri?edasfaraspossible.Whilesomeerrorsmightremain, theyarehopefully very few.

The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Characteristic of Schwabl 's work, this volume features a compelling mathematical presentation in which all intermediate steps are derived and where numerous examples for application and exercises help the reader to gain a thorough working knowledge of the subject. The treatment of relativistic wave equations and their symmetries and the fundamentals of quantum field theory lay the foundations for advanced studies in solid-state physics, nuclear and elementary particle physics. New material has been added to this third edition.

The aim of this highly original book is to survey a number of chemical compounds that some chemists, theoretical and experimental, find fascinating. This is the first book to feature compounds/classes of compounds of theoretical interest that have been studied theoretically but have defied synthesis. It is hoped that this collection of idiosyncratic molecules will appeal to chemists who find the study of chemical oddities interesting and, on occasion, even rewarding.

Despite the fact that chemical applications of ultrasound are now widely acknowledged, a detailed presentation of inorganic systems covering nano-particles, catalysis, aqueous chemistry of metallic solutions and their redox characteristics, both from a theoretical and experimental perspective has eluded researchers of this field.

"Theoretical and Experimental Sonochemistry Involving Inorganic Systems" fills this gap and presents a concise and thorough review of this fascinating area of Sonochemistry in a single volume.

This book presents the state-of-the-art in simulation on supercomputers. Leading researchers present results achieved on systems of the Stuttgart High Performance Computing Center in 2007. The reports cover all fields of computational science and engineering, with emphasis on industrially relevant applications. Presenting results for both vector-based and microprocessor-based systems, the book allows comparison between performance levels and usability of various architectures.

This book provides a hands-on experience with atomic structure calculations. Material covered includes angular momentum methods, the central field Schrodinger and Dirac equations, Hartree-Fock and Dirac-Hartree-Fock equations, multiplet structure, hyperfine structure, the isotope shift, dipole and multipole transitions, basic many-body perturbation theory, configuration interaction, and correlation corrections to matrix elements. The book also contains numerical methods for solving the Schrodinger and Dirac eigenvalue problems and the (Dirac)-Hartree-Fock equations. "

From the reviews: " ...] an excellent reference book. I have no doubt it will become a much-thumbed resource for students and researchers in mineralogy and crystallography." Geological Magazine

The composition of the most remote objects brought into view by the Hubble telescope can no longer be reconciled with the nucleogenesis of standard cosmology and the alternative explanation, in terms of the Λ-Cold-Dark-Matter model, has no recognizable chemical basis. A more rational scheme, based on the chemistry and periodicity of atomic matter, opens up an exciting new interpretation of the cosmos in terms of projective geometry and general relativity.

The response of atomic structure to environmental pressure predicts non-Doppler cosmical redshifts and equilibrium nucleogenesis by α--particle addition, in accord with observed periodic variation of nuclear abundance.

Inferred cosmic self similarity elucidates the Bode -Titius law, general commensurability in the solar system and the occurrence of quantum phenomena on a cosmic scale.

The generalized periodic function involves both matter and anti-matter in an involuted mapping to a closed projective plane. This topology ensures the same symmetrical balance in a chiral universe, wrapped around an achiral vacuum interface, without singularities.

A new cosmology emerges, based on the theory of projective relativ-ity, presented here as a translation of Veblen's original German text. Not only does it provide a unification of gravity, electromagnetism and quantum theory, through gauge invariance, but also supports the solution of the gravitational field equations, obtained by Godel for a rotating universe.

The appearance of an Einstein-Rosen bridge as outlet from a black hole, into conjugate anti-space, accounts for globular clusters, quasars, cosmic radiation, γ-ray bursters, pulsars, radio sources and other re-gions of plasma activity.

The effects of a multiply-connected space-time manifold on observa-tions in an Euclidean tangent space are unpredictable and a complete re-assessment of the size and structure of the universe is indicated.

The target readership includes scientists, as well as non-scientists - everybody with a scientific or philosophical interest in cosmology and, especially those cosmologists and mathematicians with the ability to recast the crude ideas presented here into appropriate mathematical models.

The new edition of this best-selling textbook addresses the difficulties that can arise with the mathematics that underpins the study of symmetry, and acknowledges that group theory can be a complex concept for students to grasp. Molecular Symmetry and Group Theory is based around a series of programmes that help students learn at their own pace and enable them to understand the subject fully. Readers are taken through a series of carefully constructed exercises, designed to simplify the mathematics and give them a full understanding of how this relates to the chemistry. The second edition has been revised and expanded and includes a new chapter on the projection operator method. This is used to calculate the form of the normal modes of vibration of a molecule and the normalised wave functions of hybrid orbitals or molecular orbitals.
Features:

• A concise, gentle introduction to symmetry and group theory
• Takes a programmed learning approach
• New material on projection operators, and the calculation of normal modes of vibration and normalised wave functions of orbitals.

"Kinetics and Dynamics" on molecular modeling of dynamic processes opens with an introductory overview before discussing approaches to reactivity of small systems in the gas phase. Then it examines studies of systems of increasing complexity up to the dynamics of DNA. This title has interdisciplinary character presenting wherever possible an interplay between the theory and the experiment. It provides basic information as well as the details of theory and examples of its application to experimentalists and theoreticians interested in modeling of dynamic processes in chemical and biochemical systems. All contributing authors are renowned experts in their fields and topics covered in this volume represent the forefront of today s science."

During the last twenty years, the multiplicity of potential carbon structures has consistently posed a formidable challenge to theoretical and computational physicists. Several different methods are currently being used to study the structure and the properties of such systems. These methods include simulations based on empirical potentials, tight-binding calculations and density functional theory (DFT). A combination of these methods is needed to make significant progress in the carbon field.

This volume provides the reader with a survey of state-of-the-art theoretical and computational contributions featuring novel carbon systems (excluding nanotubes). The chapters are authored by leading researchers who are all actively involved with different aspects of carbon structure and property elucidation. Consequently, a variety of methods are presented to the reader. The editors have successfully compiled an informative book that:

Showcases the latest results in carbon materials
Demonstrates how different theoretical methods are combined
Explains how new carbon structures are predicted

"Computer-Based Modeling of Novel Carbon Systems and Their Properties" is aimed at advanced undergraduates, graduates, and researchers with an interest in computational nanomaterials."

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. The book presents new approaches in the theory of nanosystems, recent developments in theoretical and computational methods for studying problems in which multiple length and/or time scales must be simultaneously resolved, as well as example applications in nanomechanics.

This title will be a useful tool of reference for professionals, graduates and undergraduates interested in Computational Chemistry and Physics, Materials Science, Nanotechnology.

Brillouin-Wigner Methods for Many-Body Systems gives an introduction to many-body methods in electronic structure theory for the graduate student and post-doctoral researcher. It provides researchers in many-body physics and theoretical chemistry with an account of Brillouin-Wigner methodology as it has been developed in recent years to handle the multireference correlation problem. Moreover, the frontiers of this research field are defined.

This volume is of interest to atomic and molecular physicists, physical chemists and chemical physicists, quantum chemists and condensed matter theorists, computational chemists and applied mathematicians.

The art of chemistry is to thoroughly understand the properties of molecular compounds and materials and to be able to prepare novel compounds with p- dicted and desirable properties. The basis for progress is to fully appreciate and fundamentally understand the intimate relation between structure and function. The thermodynamic properties (stability, selectivity, redox potential), reactivities (bond breaking and formation, catalysis, electron transfer) and electronic properties (spectroscopy, magnetism) depend on the structure of a compound. Nevertheless, the discovery of novel molecular compounds and materials with exciting prop- ties is often and to a large extent based on serendipity. For compounds with novel and exciting properties, a thorough analysis of experimental data - state-of-the-art spectroscopy, magnetism, thermodynamic properties and/or detailed mechanistic information - combined with sophisticated electronic structure calculations is p- formed to interpret the results and fully understand the structure, properties and their interrelation. From these analyses, new models and theories may emerge, and this has led to the development of ef cient models for the design and interpre- tion of new materials and important new experiments. The chapters in this book therefore describe various fundamental aspects of structures, dynamics and physics of molecules and materials. The approaches, data and models discussed include new theoretical developments, computational studies and experimental work from molecular chemistry to biology and materials science.