Download or read book Applied Many Body Methods in Spectroscopy and Electronic Structure written by D. Mukherjee and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 291 pages. Available in PDF, EPUB and Kindle. Book excerpt: There has been a steady advance of the atomic and molecular many-body methodology over the last few years, with a concomitant development of versatile computer codes. Understanding and interpretation of electronic structural features and the associated spectroscopic properties via many-body techniques are becoming competitive with those obtained with the traditional formalisms. Since the many-body techniques are not yet a part of the repertoire of the "black-box tools" of electronic structure and spectroscopy, it seems worthwhile to take stock now of the recent progress in certain selected areas. The present volume is more in the nature of proceedings of a "Paper Symposium," rather than of one which actually took place. We did organize in Calcutta, between December 10 and 12, 1990, a small meeting on Applied Many-Body Methods to Spectroscopy and Electronic Structure, jointly organized by the Indian Association for the Cultivation of Science and the S.N. Bose National Centre for Basic Sciences. Several leading practitioners were invited, among which some could not come for various reasons.

Download or read book Many Body Approach to Electronic Excitations written by Friedhelm Bechstedt and published by Springer. This book was released on 2014-12-01 with total page 596 pages. Available in PDF, EPUB and Kindle. Book excerpt: The many-body-theoretical basis and applications of theoretical spectroscopy of condensed matter, e.g. crystals, nanosystems, and molecules are unified in one advanced text for readers from graduate students to active researchers in the field. The theory is developed from first principles including fully the electron-electron interaction and spin interactions. It is based on the many-body perturbation theory, a quantum-field-theoretical description, and Green's functions. The important expressions for ground states as well as electronic single-particle and pair excitations are explained. Based on single-particle and two-particle Green's functions, the Dyson and Bethe-Salpeter equations are derived. They are applied to calculate spectral and response functions. Important spectra are those which can be measured using photoemission/inverse photoemission, optical spectroscopy, and electron energy loss/inelastic X-ray spectroscopy. Important approximations are derived and discussed in the light of selected computational and experimental results. Some numerical implementations available in well-known computer codes are critically discussed. The book is divided into four parts: (i) In the first part the many-electron systems are described in the framework of the quantum-field theory. The electron spin and the spin-orbit interaction are taken into account. Sum rules are derived. (ii) The second part is mainly related to the ground state of electronic systems. The total energy is treated within the density functional theory. The most important approximations for exchange and correlation are delighted. (iii) The third part is essentially devoted to the description of charged electronic excitations such as electrons and holes. Central approximations as Hedin's GW and the T-matrix approximation are discussed.(iv) The fourth part is focused on response functions measured in optical and loss spectroscopies and neutral pair or collective excitations.

Download or read book Quantum Systems in Chemistry and Physics written by Alfonso Hernández-Laguna and published by Springer Science & Business Media. This book was released on 2000-03-31 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes together comprise forty papers coming from the most outstanding contributions to the third European Quantum Systems in Chemistry and Physics Workshop held in Granada, Spain (1997). These books cover a very broad spectrum of scientific research work from quantum-mechanical many-body methods to important applications and computational developments, and from atoms and molecules to condensed matter. The first volume is subtitled Basic Problems and Model Systems, and includes the following topics: density matrices and density functionals, electron correlation effects, relativistic formulations, valence theory, and nuclear motions. The second volume is subtitled Advanced Problems and Complex Systems and covers the following topics: response theory, condensed matter, reactive collisions and chemical reactions, and computational chemistry and physics.

Download or read book Recent Progress in Many Body Theories written by H. Mitter and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present volume contains the text of the invited talks delivered at the Eighth International Conference on Recent Progress in Many-Body Theories held at SchloB Seggau, Province of Styria, Austria, during the period August 22-26, 1994. The pro ceedings of the Fifth Conference (Oulu, Finland 1987), the Sixth Conference (Arad, Israel 1989) and the Seventh Conference (Minneapolis, USA 1991) have been published. by Plenum as the first three volumes of this series. Papers from the First Conference (Trieste, Italy 1978) comprise Nuclear Physics volume A328, Nos. 1 and 2, the Second Conference (Oaxtepec, Mexico 1979) was published by Springer-Verlag as volume 142 of "Lecture Notes in Physics," entitled "Recent Progress in Many Body Theories." Vol ume 198 of the same series contains the papers from the Third Conference (Altenberg, 1983). These volumes intend to cover a broad spectrum of current research topics in physics that benefit from the application of many-body theories for their elucidation. At the same time there is a focus on the development and refinement of many-body methods. One of the major aims of the conference series has been to foster the exchange of ideas among physicists working in such diverse areas as nuclear physics, quantum chemistry, complex systems, lattice Hamiltonians, quantum fluids and condensed matter physics. The present volume contains contributions from all these areas. th The conference was dedicated on the occasion of Ludwig Boltzmann's 150 birthday.

Download or read book Recent Advances In Coupled cluster Methods written by Rodney J Bartlett and published by World Scientific. This book was released on 1997-05-14 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Today, coupled-cluster (CC) theory has emerged as the most accurate, widely applicable approach for the correlation problem in molecules. Furthermore, the correct scaling of the energy and wavefunction with size (i.e. extensivity) recommends it for studies of polymers and crystals as well as molecules. CC methods have also paid dividends for nuclei, and for certain strongly correlated systems of interest in field theory.In order for CC methods to have achieved this distinction, it has been necessary to formulate new, theoretical approaches for the treatment of a variety of essential quantities. These include properties and, particularly, analytical first derivatives (gradients) that readily provide the forces on the atoms in a molecule to facilitate searching potential energy surfaces for structures and transition states; second derivatives (Hessians) which indicate the type of extremum point and provide vibrational frequencies and intensities; excited, ionized, and electron attached states including their properties; multi-configurational reference functions to add important non-dynamic correlation; and relativistic effects.This book addresses very recent work in each of the above topics in ten chapters written by leading experts in molecular CC theory. This is NOT a collection of reviews, but is, instead, forefront research explained in an unusually clear exposition. Each chapter presents new results and formulations that offer another step toward providing the next generation of powerful CC solutions.The gap that often exists between text books and research can be more of a chasm in highly technical fields like CC theory, but this volume helps to fill the void, as it provides a sequel to a graduate level course in CC theory and many-electron methods. Essentially all current directions for new research are well represented in the authoritative articles.

Download or read book Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 1999-10-18 with total page 417 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry publishes articles and invited reviews by leading international researchers in quantum chemistry. Quantum chemistry deals particularly with the electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. It uses physical and chemical insight, sophisticated mathematics and high-speed computers to solve the wave equations and achieve its results. Advances highlights these important, interdisciplinary developments.

Download or read book Advances in Atomic Molecular and Optical Physics written by and published by Elsevier. This book was released on 1994-07-26 with total page 497 pages. Available in PDF, EPUB and Kindle. Book excerpt: The latest volume in the highly acclaimed series addresses atomic collisions, assessing the status of the current knowledge, identifying deficiencies, and exploring ways to improve the quality of cross-section data.Eleven articles, written by foremost experts, focus on cross-section determination by experiment or theory, on needs in selected applications, and on efforts toward the compilation and dissemination of data. This is the first volume edited under the additional direction of Herbert Walther. Presents absolute cross sections for atomic collisions Uses benchmark measurements and benchmark calculations Discusses needs for cross-section data in applications Contains a guide to data resources, bibliographies, and compendia

Download or read book Explicitly Correlated Wave Functions in Chemistry and Physics written by J. Rychlewski and published by Springer Science & Business Media. This book was released on 2013-03-14 with total page 573 pages. Available in PDF, EPUB and Kindle. Book excerpt: Explicitly Correlated Wave Functions in Chemistry and Physics is the first book devoted entirely to explicitly correlated wave functions and their theory and applications in chemistry and molecular and atomic physics. Explicitly correlated wave functions are functions that depend explicitly on interelectronic distance. The book covers a wide range of methods based on explicitly correlated functions written by leaders in the field, including Kutzelnigg, Jeziorski, Szalewicz, Klopper and Noga. The book begins with a chapter on the theory of electron correlation and then the following three chapters describe different types of functions that can be used to solve the electronic Schrödinger equation for atoms and molecules. The book goes on to discuss the effects that go beyond the Born-Oppenheimer approximation, theory of relativistic effects, solution of the Dirac-Colomb equation, and relativistic correction using ECG functions. The last part of the book reviews applications of EC functions to calculate atomic and molecular properties and to study positronic systems, resonance states of atoms and nuclear dynamics of the hydrogen molecular ion.

Download or read book Advances in Chemical Physics Volume 150 written by Stuart A. Rice and published by John Wiley & Sons. This book was released on 2012-03-27 with total page 374 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Advances in Chemical Physics series the cutting edge of research in chemical physics The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series presents contributions from internationally renowned chemists and serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics. This volume explores: Multidimensional Incoherent Time-Resolved Spectroscopy and Complex Kinetics (Mark A. Berg) Complex Multiconfigurational Self-Consistent Field-Based Methods to Investigate Electron-Atom/Molecule Scattering Resonances (Kousik Samanta and Danny L. Yeager) Determination of Molecular Orientational Correlations in Disordered Systems from Diffraction Data (Szilvia Pothoczki, László Temleitner, and László Pusztai) Recent Advances in Studying Mechanical Properties of DNA (Reza Vafabakhsh, Kyung Suk Lee, and Taekjip Ha) Viscoelastic Subdiffusion: Generalized Langevin Equation Approach (Igor Goychuk) Efficient and Unbiased Sampling of Biomolecular Systems in the Canonical Ensemble: A Review of Self-Guided Langevin Dynamics (Xiongwu Wu, Ana Damjanovic, and Bernard R. Brooks)

Download or read book Trends and Perspectives in Modern Computational Science written by George Maroulis and published by CRC Press. This book was released on 2006-10-27 with total page 606 pages. Available in PDF, EPUB and Kindle. Book excerpt: Contains a collection of the lectures of the invited speakers presented at the International Conference of Computational methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. This book presents developments of Computational Science pertinent to Physics, Chemistry, Biology, Medicine, Mathematics and Engineering.

Download or read book VUV and Soft X Ray Photoionization written by Uwe Becker and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 678 pages. Available in PDF, EPUB and Kindle. Book excerpt: Leading investigators offer the first comprehensive study of gas phase photoionization research in the VUV and soft X-ray regime since the massive employment of synchrotron radiation as a spectroscopic tool. Chapters cover all aspects of photoionization phenomena from total cross sections to highly differentiated measurements such as coincidence experiments and spin-resolved electron spectroscopy. This work is abundant with illustrations.

Download or read book Advances in Chemical Physics Volume 125 written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2003-01-31 with total page 605 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Chemical Physics covers recent advances at the cutting edge of research relative to chemical physics. The series, Advances in Chemical Physics, provides a forum for critical, authoritative evaluations of advances in every area of the discipline.

Download or read book Multiphoton Processes Proceedings Of The Sixth International Conference written by See Leang Chin and published by World Scientific. This book was released on 1994-08-31 with total page 498 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume of proceedings of the latest International Conference on Multiphoton Processes provides a timely report on the latest work on the interaction of lasers with atoms and molecules, including short laser pulses, intense fields, stabilization, high harmonic generation, coherent control of reactions and reports from leading laboratories.

Download or read book Chemical Modelling written by Alan Hinchliffe and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 525 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis. Current subject areas covered are Amino Acids, Peptides and Proteins, Carbohydrate Chemistry, Catalysis, Chemical Modelling. Applications and Theory, Electron Paramagnetic Resonance, Nuclear Magnetic Resonance, Organometallic Chemistry. Organophosphorus Chemistry, Photochemistry and Spectroscopic Properties of Inorganic and Organometallic Compounds. From time to time, the series has altered according to the fluctuating degrees of activity in the various fields, but these volumes remain a superb reference point for researchers.

Download or read book Relativistic Electronic Structure Theory Fundamentals written by and published by Elsevier. This book was released on 2002-11-22 with total page 947 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first volume of this two part series is concerned with the fundamental aspects of relativistic quantum theory, outlining the enormous progress made in the last twenty years in this field. The aim was to create a book such that researchers who become interested in this exciting new field find it useful as a textbook, and do not have to rely on a rather large number of specialized papers published in this area. · No title is currently available that deals with new developments in relativistic quantum electronic structure theory · Interesting and relevant to graduate students in chemistry and physics as well as to all researchers in the field of quantum chemistry · As treatment of heavy elements becomes more important, there will be a constant demand for this title

Download or read book Many Body Methods in Quantum Chemistry written by Uzi Kaldor and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 354 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present volume contains the text of the invited lectures presented at the Symposium on Many Body Methods in Quantum Chemistry, held on the campus of Tel Aviv University in August 1988. The Symposium was a satellite meeting of the Sixth International Congress on Quantum Chemistry held in Jerusalem. The development and application of many-body methods in Quantum chemistry have been on the rise for a number of years. This is therefore a good time for an interim report on the state of the field. It is hoped that such a report is hereby provided, though it may not be complete. The Symposium was held under the auspices of Tel Aviv University, Raymond and Beverly Sackler Faculty of Exact Sciences, School of Chemistry. Other sponsors were the Israeli Academy of Sciences and Humanities, and the Israeli Ministry of Science and Development. Many thanks go to all of them. Finally, I would like to thank all the speakers and participants for making the meeting the enjoyable and (I hope) profitable experience it was. Tel Aviv, Israel Uzi Kaldor TESTS AND APPLICATIONS OF COMPLETE MODEL SPACE QUASIDEGENERATE MANY-BODY PERTURBATION THEORY FOR MOLECULES Karl F. Freed The James Franck Institute and Department of Chemistry The University of Chicago, Chicago, DUnois 60637 U.S.A.

Download or read book Recent Progress in Coupled Cluster Methods written by Petr Cársky and published by Springer Science & Business Media. This book was released on 2010-07-03 with total page 672 pages. Available in PDF, EPUB and Kindle. Book excerpt: I feel very honored that I have been asked to write a Foreword to this book. The subject of the book – “Coupled cluster theory” – has been around for about half a century. The basic theory and explicit equations for closed-shell ground states were formulated before 1970. At the beginning of the seventies the rst ab initio calcu- tion were carried out. At that time speed and memory of computers were very limited compared to today’s standards. Moreover, the size of one-electron bases employed was small, so that it was only possible to achieve an orientation in methodical aspects rather than to generate new signi cant results. Extensive use of the coupled-cluster method started at the beginning of the eighties. With the help of more powerful computers the results of coupled-cluster approaches started to yield more and more interesting results of relevance to the interpretation of experimental data. New ideas in methodology kept appearing and computer codes became more and more ef cient. This exciting situation continues to this very day. Remarkably enough, even the - quired equations can now be generated by a computer with the help of symbolic languages. The size of this monograph and the rich variety of articles it contains attests to the usefulness and viability of the couple-cluster formalism for the h- dling of many-electron correlation effects. This represents a vivid testimony of a tremendous work that has been accomplished in coupled-cluster methodology and its exploitation.