The fourth edition of "Quantum Chemistry" is an updated textbook on the subject covering the model syllabi of various undergraduate and postgraduate courses. The book contains the basics of quantum mechanics and quantum mechanical laws; applications of translational, vibrational and rotational motions of sub-atomic particles; theories of harmonic oscillator and atomic structure etc. The Hartree Fock self-consistent field methods, configuration, interaction, extended Huckel theory etc. are all presented with utmost clarity and examples. The present edition contains a chapter on matrix-vector methods of quantum mechanics as well as one on density functional theory along with molecular symmetry and group theory with applications to molecular orbital treatment. Steps involved in mathematical derivations are presented in full, leaving no ambiguity. Illustrative examples and practice problems, with hints are provided in each chapter.

This book covers the results of the Tera op Workbench, other projects related to High Performance Computing, and the usage of HPC installations at HLRS. The Tera op Workbench project is a collaboration between the High Performance C- puting Center Stuttgart (HLRS) and NEC Deutschland GmbH (NEC-HPCE) to s- port users in achieving their research goals using High Performance Computing. The rst stage of the Tera op Workbench project (2004–2008) concentrated on user’s applications and their optimization for the former ag ship of HLRS, a - node NEC SX-8 installation. During this stage, numerous individual codes, dev- oped and maintained by researchers or commercial organizations, have been a- lyzed and optimized. Within the project, several of the codes have shown the ability to outreach the TFlop/s threshold of sustained performance. This created the pos- bility for new science and a deeper understanding of the underlying physics. The second stage of the Tera op Workbench project (2008–2012) focuses on c- rent and future trends of hardware and software developments. We observe a strong tendency to heterogeneous environments on the hardware level, while at the same time, applications become increasingly heterogeneous by including multi-physics or multi-scale effects. The goal of the current studies of the Tera op Workbench is to gain insight in the developments of both components. The overall target is to help scientists to run their application in the most ef cient and most convenient way on the hardware best suited for their purposes.

Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems, Volume 76, the latest release in the Advances in Quantum Chemistry series presents work and reviews of current work in quantum chemistry (molecules), but also includes scattering from atoms and solid state work of interest in physics. Topics covered in this release include the Present Status of Selected Configuration Interaction with Truncation Energy Error, Recent Developments in Asymptotic Expansions from Numerical Analysis and Approximation Theory, The kinetic energy Pauli enhancement factor and its role in determining the shell structure of atoms and molecules, Numerical Hartree-Fock and Many-Body Calculations for Diatomic Molecules, and more.

This book provides a gentle introduction to equilibrium statistical mechanics. The particular aim is to fill the needs of readers who wish to learn the subject without a solid background in classical and quantum mechanics. The approach is unique in that classical mechanical formulation takes center stage. The book will be of particular interest to advanced undergraduate and graduate students in engineering departments.

Covers research on nonadiabatic molecular dynamic simulation with time-dependent density functional theory and its application on excited-state molecular dynamics and spectroscopy in photochemistry, including exact quantum, semiclassical, and mixed quantum/classical methodologies and simulations Includes contributions from several well-known and outstanding scientists worldwide in quantum chemistry, chemical physics, photochemistry, and materials chemistry. Illustrated throughout with excellent figures and references to accompany each chapter

Focusing on spectroscopic properties of molecular systems, Quantum Modeling of Molecular Materials presents the state-of-the-art methods in theoretical chemistry that are used to determine molecular properties relevant to different spectroscopies. This timely reference gives a basic presentation of response theory and its application to the simulation of spectroscopic properties of molecular materials. This in-depth presentation of time-dependent response theory and its applications in spectroscopy provides an important advance towards a modern vision of theoretical tools for researchers in academia and industry and postgraduate students.

Gives basics of Fortran and Numerical Calculation. The book includes Fortran codes and also gives access to author's website. Summarizes history of Quantum Mechanics through the most important papers. Presents detailed mathematical basis of Quantum Mechanics and Quantum Chemistry. Includes proposed exercises and do-it-yourself activities.

* Covers material testing and development using computational intelligence * Highlights the technologies to integrate computational intelligence and materials sciences * Discusses how computational tools can generate new materials with advanced applications * Details case studies and detailed applications * Investigates challenges in developing and using computational intelligence in materials science * Analyzes historic changes that are taking place in designing of materials

Small systems are a very active area of research and development due to improved instrumentation that allows for spatial resolution in the range of sizes from one to 100 nm. In this size range, many physical and chemical properties change, which opens up new approaches to the study of substances and their practical application. This affects both traditional fields of knowledge and many other new fields including physics, chemistry, biology, etc. This book highlights new developments in statistical thermodynamics that answer the most important questions about the specifics of small systems - when one cannot apply equations or traditional thermodynamic models.

In the recent decades, the emerging new molecular measurement techniques and their subsequent availability in chemical database has allowed easier retrieval of the associated data by the chemical analyst. Before the data revolution, most books focused either on mathematical modeling of chemical processes or exploratory chemometrics. Computational and Statistical Methods for Chemical Engineering aims to combine these two approaches and provide aspiring chemical engineers a single, comprehensive account of computational and statistical methods. The book consists of four parts: Part I discusses the necessary calculus, linear algebra, and probability background that the student may or may not have encountered before. Part II provides an overview on standard computational methods and approximation techniques useful for chemical engineering systems. Part III covers the most important statistical models, starting from simple measurement models, via linear models all the way to multivariate, non-linear stochiometric models. Part IV focuses on the importance of designed experiments and robust analyses. Each chapter is accompanied by an extensive selection of theoretical and practical exercises. The book can be used in combination with any modern computational environment, such as R, Python and MATLAB. Given its easy and free availability, the book includes a bonus chapter giving a simple introduction to R programming. This book is particularly suited for undergraduate students in Chemical Engineering who require a semester course in computational and statistical methods. The background chapters on calculus, linear algebra and probability make the book entirely self-contained. The book takes its examples from the field of chemistry and chemical engineering. In this way, it motivates the student to engage actively with the material and to master the techniques that have become crucial for the modern chemical engineer.

This textbook is an introduction to Scientific Computing, in which several numerical methods for the computer-based solution of certain classes of mathematical problems are illustrated. The authors show how to compute the zeros, the extrema, and the integrals of continuous functions, solve linear systems, approximate functions using polynomials and construct accurate approximations for the solution of ordinary and partial differential equations. To make the format concrete and appealing, the programming environments Matlab and Octave are adopted as faithful companions. The book contains the solutions to several problems posed in exercises and examples, often originating from important applications. At the end of each chapter, a specific section is devoted to subjects which were not addressed in the book and contains bibliographical references for a more comprehensive treatment of the material. From the review: ".... This carefully written textbook, the third English edition, contains substantial new developments on the numerical solution of differential equations. It is typeset in a two-color design and is written in a style suited for readers who have mathematics, natural sciences, computer sciences or economics as a background and who are interested in a well-organized introduction to the subject." Roberto Plato (Siegen), Zentralblatt MATH 1205.65002.

An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: Essential theoretical techniques to describe the properties and dynamics of chemical systems Electronic Structure methods for stationary calculations Methods for electronic excited states from both a quantum chemical and time-dependent point of view A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.

A concise textbook bridging quantum theory and spectroscopy! Designed as a practical text, Quantum Mechanical Foundations of Molecular Spectroscopy covers the quantum mechanical fundamentals of molecular spectroscopy from the view of a professional spectroscopist, rather than a theoretician. Written by a noted expert on the topic, the book puts the emphasis on the relationship between spectroscopy and quantum mechanics, and provides the background information and derivations of the subjects needed to understand spectroscopy including: stationary energy states, transitions between these states, selection rules, and symmetry. The phenomenal growth of all forms of spectroscopy over the past eight decades has contributed enormously to our understanding of molecular structure and properties. Today spectroscopy covers a broad field including the modern magnetic resonance techniques, non-linear, laser and fiber-based spectroscopy, surface and surface-enhanced spectroscopy, pico- and femtosecond time resolved spectroscopy, and many more. This up-to-date resource discusses several forms of spectroscopy that are used in many fields of science, such as fluorescence, surface spectroscopies, linear and non-linear Raman spectroscopy and spin spectroscopy. This important text: Contains the physics and mathematics needed to understand spectroscopy Explores spectroscopic methods the are widely used in chemistry, biophysics, biology, and materials science Offers a text written by an experienced lecturer and practitioner of spectroscopic methods Includes detailed explanations and worked examples Written for chemistry, biochemistry, material sciences, and physics students, Quantum Mechanical Foundations of Molecular Spectroscopy provides an accessible text for understanding molecular spectroscopy.

"Ab initio" quantum chemistry has emerged as an important tool in chemical research and is applied to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods.

This is the first comprehensive up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: Second quantization with spin adaptationGaussian basis sets and molecular-integral evaluationHartree-Fock theoryConfiguration-interaction and multi-configurational self-consistent theoryCoupled-cluster theory for ground and excited statesPerturbation theory for single- and multi-configuration statesLinear-scaling techniques and the fast multiple methodExplicitly correlated wave functionsBasis-set convergence and extrapolationCalibration and benchmarking of computational methods, with applications to molecular equilibrium structures, atomization energies and reaction enthalpies.

"Molecular Electronic-Structure" Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions.

This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of "ab initio" molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.

Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanics perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementation of simulation methods is illustrated in pseudocodes, and their practical use is shown via case studies presented throughout the text. Since the second edition’s publication, the simulation world has expanded significantly: existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. Examples, case studies, questions, and downloadable algorithms are also included to support learning. No prior knowledge of computer simulation is assumed.

This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current research in the field of quantum chemistry in modern times. In Quantum Chemistry at the Dawn of the 21st Century, the editors aim to replicate the tradition of the fruitful Girona Workshops and Seminars, held at the University of Girona, Italy, annually for many years, which offered important scientific gatherings focusing on quantum chemistry. This volume, like the workshops, showcases a large variety of quantum chemical contributions from different points of view from some of the leading scientists in the field today. This unique volume does not pretend to provide a complete overview of quantum chemistry, but it does provide a broad set of contributions by some of the leading scientists on the field, under the expert editorship of two leaders in the field.

This new volume is devoted to molecular chemistry and its applications to the fields of biology. It looks at the integration of molecular chemistry with biomolecular engineering, with the goal of creating new biological or physical properties to address scientific or societal challenges. It takes a both multidisciplinary and interdisciplinary perspective on the interface between molecular biology, biophysical chemistry, and chemical engineering. Molecular Chemistry and Biomolecular Engineering: Integrating Theory and Research with Practice provides effective support for the development of the laboratory and data analysis skills that researchers will draw on time and again for the practical aspects and also gives a solid grounding in the broader transferable skills.

The Latest Developments on the Role of Dynamics in Protein Functions Computational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods presents modern biomolecular computational techniques that address protein flexibility/dynamics at all levels of theory. An international contingent of leading researchers in chemistry, physics, and biology show how these advanced methods provide insights into dynamic aspects of biochemical processes. A particular focus is on intrinsically disordered proteins (IDPs), which lack a well-defined three-dimensional structure and function as dynamic ensembles. The book covers a wide spectrum of dynamics, from electronic structure-based to coarse-grained techniques via multiscaling at different levels. After an introduction to dynamics and historical overview of basic methodologies, the book addresses the following issues: Is there a quantitative relationship between enzymatic catalysis and protein dynamics? Which are the functionally relevant motions of proteins? How can structural properties and partner recognition mechanisms of IDPs be simulated? How can we speed up molecular dynamics? How can we describe conformational ensembles by the synergistic effort of computations and experiments? While dynamics is now considered essential for interpreting protein action, it is not yet an integral component in establishing structure-function relationships of proteins. Helping to reshape this classical view in biochemistry, this groundbreaking book explores advances in computational methodology and contributes to the new, ensemble way of studying proteins.

"It was sheer chance that I encountered David Bohm's writing in 1958 ... I knew nothing about him. What struck me about his work and prompted my initial letter was his underlying effort to seek for some larger sense of reality, which seemed a very humanized search." - Charles Biederman, from the foreword of the book
This book marks the beginning of a four thousand page correspondence between Charles Biederman, founder of Constructivism in the 1930s, and David Bohm the prestigious physicist known for his interpretation of quantum theory. Available for the first time, we are given a rare opportunity to read through and engage in a remarkable transatlantic, intellectual discussion on art and science, creativity and theory.

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.

Metallic systems are ubiquitous in daily life. They play key roles, for example, in the chemistry of many biomolecules, ionic solutions, nanoparticles, and catalytic processes. They may be in solid, liquid, or gaseous form. The interactions of other molecules with metal surfaces are of considerable importance. Each of these topics is addressed in Metallic Systems. As we have entered the age where theoretical approaches are sufficiently mature to complement and guide experiments in many areas, an understanding of the theoretical tools and approaches to studying metallic systems is essential. Metallic Systems is concerned with enhancing our understanding of the diverse chemistry of metals and metal-containing systems and the applicability of modern quantum chemistry methodologies to study them. Metallic Systems presents brief overviews of most of the popular approaches to quantum chemical treatments and computations of chemical systems that include metals. Attention is given to the potentialities and limitations of first principles Density Functional Theory and dynamics methods (e.g. QM/MM approaches). The book emphasizes the importance of using methods that take into account crucial physical features such as explicit solvation, temperature and dynamics of metal-containing systems. It emphasizes first principles calculations in providing reliable and detailed information concerning electronic structures, mechanisms, and reaction energetics. Accessible to newcomers to the field, Metallic Systems overviews theory underpinning current methodologies. It presents a practical set of modalities for studying metallic systems, assesses current technological barriers, and examines future challenges and topics of exploration.

The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena. A large part of this success can be attributed to the maturation of hierarchies of approximation, which allow one to approach very high accuracy, provided that sufficient computational resources are available. Until recently, these hierarchies have not been available in condensed-phase chemistry, but recent advances in the field have now led to a group of methods that are capable of reaching this goal.

Accurate Condensed-Phase Quantum Chemistry addresses these new methods and the problems to which they can be applied. The book begins with an overview of periodic treatments of electron correlation, with an emphasis on the algorithmic features responsible for their computational efficiency. The first section of the book:

• Describes the Laplace-transform approach to periodic second-order perturbation theory (MP2)
• Examines local and density fitted schemes for MP2 in crystalline systems
• Presents test calculations for a variety of systems with small and medium-sized unit cells

The next section focuses on methods based on treatment of the periodic solid in terms of fragments. This part of the book:

• Explores the incremental many-body scheme for electron correlation in solids, and describes progress towards metals and molecules on surfaces
• Describes the hierarchical method as an alternative fragment-based approach to electron correlation in crystalline solids, using conventional molecular electronic structure methods
• Examines electrostatically embedded many-body expansion for large systems, with an emphasis on molecular clusters and molecular liquids
• Explores delocalized and localized orbital approaches to the electronic structures of periodic and non-periodic solids

Lastly, the book describes a practical method by which conventional molecular electronic structure theory can be applied to molecular liquids and solids. Along with the methodology, it presents results on small to medium water clusters as well as on liquid water.

This systematic approach to the quantum theory of collective phenomena is based principally on the model of infinite systems. Suitable for advanced undergraduates and graduate students of physics and chemistry, the three-part treatment begins with an exposition of the generalized form of quantum theory of both finite and infinite systems. Part II consists of a general formulation of statistical thermodynamics, and the final part provides a treatment of the phenomena of phase transitions, metastability, and the generation of ordered structures far from equilibrium.
"An excellent and competent introduction to the field ... and] ... a source of information for the expert."--"Physics Today
""This a book of major importance.... I trust that this book will be used as a basis for the teaching of a balanced, modern and rigorous course on statistical mechanics in all universities."--"Bulletin of the London Mathematical Society
""This is one of the best introductions to the subject, and it is strongly recommended to anyone interested in collective phenomena."--"Physics Bulletin
""The book may be recommended for students as a well-balanced introduction to this rich subject and it can serve as a useful handbook for the expert."--"Journal of Statistical Physics
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Molecular symmetry operations provide an easily applied tool for understanding and predicting molecular properties, including certain reaction dynamics and quantum mechanical descriptions of molecules. Traditionally the molecular approach has been taught through point group and rotational symmetries (Schonflies notation and group theory) to undergraduates and graduates in chemistry, physics and material science and then these are applied to understanding various molecular properties. molecular symmetry, which leads to a greater insight into the application of symmetry in predicting and explaining the observational spectroscopic results and quantum mechanical applications, but also yields the simpler idealised symmetry operations for 'simple' molecules. This more in depth approach is needed by chemical physicists and physical chemists for detailed spectroscopic analysis of molecular materials (and has applications from characterising new compounds, understanding electronic structure and reaction dynamics to exploring the composition of interstellar gas) and quantum mechanical applications. This text provides a through grounding in molecular symmetry and group theory suitable for undergraduates and more detailed applications needed by graduate students and researchers in molecular physics, chemical physics, physical chemistry and solid state physics.

Offering a comprehensive narrative of the early history of stereochemistry, Dr Ramberg explores the reasons for and the consequences of the fundamental change in the meaning of chemical formulas with the emergence of stereochemistry during the last quarter of the nineteenth century. As yet relatively unexplored by historians, the development of stereochemistry - the study of the three-dimensional properties of molecules - provides a superb case study for exploring the meaning and purpose of chemical formulas, as it entailed a significant change in the meaning of chemical formulas from the purely chemical conception of 'structure' to the physico-chemical conception of molecules provided by the tetrahedral carbon atom. This study is the first to treat the emergence of the unique visual language of organic chemistry between 1830 and 1874 to place in context the near simultaneous proposal of the tetrahedral carbon atom by J.H. van 't Hoff and J.A. Le Bel in 1874. Dr Ramberg then examines the research programs in stereochemistry by Johannes Wislicenus, Arthur Hantzsch, Victor Meyer, Carl Bischoff, Emil Fischer and Alfred Werner, showing how the emergence of stereochemistry was a logical continuation of established research traditions in chemistry. In so doing, he also illustrates the novel and controversial characteristics of stereochemical ideas, especially the unprecedented use of mechanistic and dynamic principles in chemical explanation.