Applied Many-Body Methods in Spectroscopy and Electronic Structure
Applied Many-Body Methods in Spectroscopy and Electronic Structure

Author: D. Mukherjee

Publisher: Springer Science & Business Media

Published: 2013-11-11

Total Pages: 291

ISBN-13: 1475792565

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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.

Many-Body Approach to Electronic Excitations
Many-Body Approach to Electronic Excitations

Author: Friedhelm Bechstedt

Publisher: Springer

Published: 2014-12-01

Total Pages: 596

ISBN-13: 366244593X

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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.

Quantum Systems in Chemistry and Physics
Quantum Systems in Chemistry and Physics

Author: Alfonso Hernández-Laguna

Publisher: Springer Science & Business Media

Published: 2000-03-31

Total Pages: 438

ISBN-13: 9780792359692

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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.

Recent Progress in Many-Body Theories
Recent Progress in Many-Body Theories

Author: H. Mitter

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 472

ISBN-13: 1461519373

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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.

Recent Advances In Coupled-cluster Methods
Recent Advances In Coupled-cluster Methods

Author: Rodney J Bartlett

Publisher: World Scientific

Published: 1997-05-14

Total Pages: 342

ISBN-13: 9814497460

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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.

Advances in Quantum Chemistry
Advances in Quantum Chemistry

Author:

Publisher: Academic Press

Published: 1999-10-18

Total Pages: 417

ISBN-13: 0080582613

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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.

Advances in Atomic, Molecular, and Optical Physics
Advances in Atomic, Molecular, and Optical Physics

Author:

Publisher: Elsevier

Published: 1994-07-26

Total Pages: 497

ISBN-13: 0080561446

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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

Explicitly Correlated Wave Functions in Chemistry and Physics
Explicitly Correlated Wave Functions in Chemistry and Physics

Author: J. Rychlewski

Publisher: Springer Science & Business Media

Published: 2013-03-14

Total Pages: 573

ISBN-13: 9401703132

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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.

Advances in Chemical Physics, Volume 150
Advances in Chemical Physics, Volume 150

Author: Stuart A. Rice

Publisher: John Wiley & Sons

Published: 2012-03-27

Total Pages: 374

ISBN-13: 1118167848

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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)

Trends and Perspectives in Modern Computational Science
Trends and Perspectives in Modern Computational Science

Author: George Maroulis

Publisher: CRC Press

Published: 2006-10-27

Total Pages: 606

ISBN-13: 904741862X

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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.