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Author: Kuan-Yu Liu Publisher: ISBN: Category : Chemistry, Physical and theoretical Languages : en Pages : 105
Book Description
In this work, we explore several promising aspects of generalized many-body expansion (GMBE) for computing energies and energy responses of large systems. The GMBE is recognized as one of the fragment-based methods and provides a unified view of those methods in electronic structure theory. The four elements shared by other fragment-based methods include a fragmentation method, a capping method, an embedding method, and the number of layer. We utilize the last two elements as well as the screening to approximate the non-additive many-body interactions. We found that energy-based thresholding affords linear scaling and high accuracy without embedding and multi-layer approximations. For the charge embedding scheme, the variational electrostatic embedded one-body approximation alongside symmetry-adapted perturbation theory proves promising for non-covalent interactions with the newly implemented modified Hirshfeld population analysis. We are able to reduce the cost for calculation the charge response term without compromising accuracy. The two prominent results of the GMBE show that we can apply this fragment-based method to relatively large systems due to its excellent parallel ability. Since the preliminary results of frequency calculations show the robustness of finite difference implementation, we are also looking forward to applying this methodology to energy responses such as spectroscopies.
Author: Kuan-Yu Liu Publisher: ISBN: Category : Chemistry, Physical and theoretical Languages : en Pages : 105
Book Description
In this work, we explore several promising aspects of generalized many-body expansion (GMBE) for computing energies and energy responses of large systems. The GMBE is recognized as one of the fragment-based methods and provides a unified view of those methods in electronic structure theory. The four elements shared by other fragment-based methods include a fragmentation method, a capping method, an embedding method, and the number of layer. We utilize the last two elements as well as the screening to approximate the non-additive many-body interactions. We found that energy-based thresholding affords linear scaling and high accuracy without embedding and multi-layer approximations. For the charge embedding scheme, the variational electrostatic embedded one-body approximation alongside symmetry-adapted perturbation theory proves promising for non-covalent interactions with the newly implemented modified Hirshfeld population analysis. We are able to reduce the cost for calculation the charge response term without compromising accuracy. The two prominent results of the GMBE show that we can apply this fragment-based method to relatively large systems due to its excellent parallel ability. Since the preliminary results of frequency calculations show the robustness of finite difference implementation, we are also looking forward to applying this methodology to energy responses such as spectroscopies.
Author: Sule Atahan-Evrenk Publisher: Springer ISBN: 331905774X Category : Science Languages : en Pages : 299
Book Description
The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.
Author: Mark S. Gordon Publisher: John Wiley & Sons ISBN: 1119129249 Category : Science Languages : en Pages : 376
Book Description
Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.
Author: Ambrish Kumar Srivastava Publisher: CRC Press ISBN: 1040099815 Category : Science Languages : en Pages : 293
Book Description
The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase. Features: Includes first principle methods, density functional theory, as well as molecular dynamics simulations. Explores quantum chemical studies on several molecules. Gives readers an overview of the power of computation. Discusses superatomic clusters, superalkalis, and superhalogens. Covers themes from molecules, clusters, materials, as well as biophysical systems. This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.
Author: Uzi Kaldor Publisher: Springer Science & Business Media ISBN: 3642934242 Category : Science Languages : en Pages : 354
Book Description
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.
Author: Marek J. Wójcik Publisher: Springer ISBN: 981105651X Category : Science Languages : en Pages : 507
Book Description
The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry. Quantum chemistry continues to grow with remarkable success particularly due to rapid progress in supercomputers. The usefulness of quantum chemistry is almost limitless. Its application covers not only physical chemistry but also organic and inorganic chemistry, physics, and life sciences. This book deals with all of these topics. Frontiers of Quantum Chemistry is closely related to the symposium of the same name held at Kwansei Gakuin University at Nishinomiya, Japan, in November 2015. The book's contributors, however, include not only invited speakers at the symposium but also many other distinguished scientists from wide areas of quantum chemistry around the world.
Author: D. Mukherjee Publisher: Springer Science & Business Media ISBN: 1475792565 Category : Science Languages : en Pages : 291
Book Description
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.
Author: Ralph A. Wheeler Publisher: Newnes ISBN: 0444626689 Category : Science Languages : en Pages : 125
Book Description
Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Quantum chemistry - Molecular mechanics - Force fields - Chemical education and applications in academic and industrial settings
Author: Publisher: Elsevier ISBN: 0444639446 Category : Science Languages : en Pages : 294
Book Description
Annual Reports in Computational Chemistry, Volume 13 provides timely and critical reviews of important topics in computational chemistry. Topics in this new release include chapters on the Quantum Chemical Model for Molecular Properties and Processes at the Extreme High Pressure, a section on Interpreting Bonding and Spectra with Correlated, One-Electron Concepts from Electron Propagator Theory, Benchmark databases of intermolecular interaction energies: design, construction, and significance, Gaussian Accelerated Molecular Dynamics: Theory, Implementation and Applications, and Dissociation in Binary Acid/Base Clusters: An Examination of Inconsistencies Introduced into the Many-Body Expansion by Naive Fragmentation Schemes. Topics covered in this series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Includes timely discussions on quantum chemistry and molecular mechanics - Covers force fields, chemical education and more - Presents the latest in chemical education and applications in both academic and industrial settings
Author: Ingvar Lindgren Publisher: Springer Science & Business Media ISBN: 3642616402 Category : Science Languages : en Pages : 478
Book Description
In the new edition only minor modifications have been made. Some print ing errors have been corrected and a few clarifications have been made. In recent years the activity in relativistic many-body theory has increased con siderably, but this field falls outside the scope of this book. A brief summary of the recent developments, however, has been included in the section on "relativistic effects" in Chap. 14. In addition, only a very limited number of references have been added, without any systematic updating of the material. Goteborg, December 1985 l. Lindgren· J. Morrison Preface to the First Edition This book has developed through a series of lectures on atomic theory given these last eight years at Chalmers University of Technology and several oth er research centers. These courses were intended to make the basic elements of atomic theory available to experimentalists working with the hyperfine structure and the optical properties of atoms and to provide some insight into recent developments in the theory.
Author: Kuan-Yu Liu
Author: Kuan-Yu Liu
Author: Sule Atahan-Evrenk
Author: Mark S. Gordon
Author: Ambrish Kumar Srivastava
Author: Uzi Kaldor
Author: Marek J. Wójcik
Author: D. Mukherjee
Author: Ralph A. Wheeler
Author: 
Author: Ingvar Lindgren