Electron Correlation In Molecules Ab Initio Beyond Gaussian Quantum Chemistry
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Electron Correlation In Molecules Ab Initio Beyond Gaussian Quantum Chemistry
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Author :
language : en
Publisher: Academic Press
Release Date : 2016-01-28
Electron Correlation In Molecules Ab Initio Beyond Gaussian Quantum Chemistry written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-01-28 with Science categories.
Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry presents a series of articles concerning important topics in quantum chemistry, including surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology - Features detailed reviews written by leading international researchers - The volume includes review on all the topics treated by world renown authors and cutting edge research contributions.
Advances In Quantum Chemistry
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Author : Philip E. Hoggan
language : en
Publisher:
Release Date : 2016
Advances In Quantum Chemistry written by Philip E. Hoggan and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016 with Electronic book categories.
Advances In Quantum Chemistry
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Author :
language : en
Publisher: Elsevier
Release Date : 2023-09-20
Advances In Quantum Chemistry written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-09-20 with Science categories.
Advances in Quantum Chemistry, Volume 88 presents the latest ongoing research at the forefront of Electronic structure theory. Chapters in the updated release include Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model, Analytical evaluation of Hylleraas-CI Coulomb and Hybrid two-center Integrals over Slater orbitals, Hartree-Fock-Roothaan Theory of Molecular Compton Profiles Via Position Space Method, Analysis of Research Trend on the Molecular Integrals Over Slater Type Orbitals, An efficient approximation for accelerating convergence of numerical power series, Results for the 1D−Schroedinger equation, The aims and objectives of algebraic molecular orbital theory, and much more. - Includes new theoretical methods - Provides state-of-the art electron correlation, methods and effects - Covers the challenge of excited electronic states
Novel Electronic Structure Theory General Innovations And Strongly Correlated Systems
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Author :
language : en
Publisher: Academic Press
Release Date : 2018-01-03
Novel Electronic Structure Theory General Innovations And Strongly Correlated Systems written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-01-03 with Science categories.
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. - Provides reports on current work in molecular and atomic quantum mechanics - Contains work reported by many of the best scientists in the field - Presents the latest release in the Advances in Quantum Chemistry series
Quantum Chemistry And Dynamics Of Excited States
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Author : Leticia González
language : en
Publisher: John Wiley & Sons
Release Date : 2020-11-10
Quantum Chemistry And Dynamics Of Excited States written by Leticia González and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-10 with Science categories.
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.
Comparison Of Ab Initio Quantum Chemistry With Experiment For Small Molecules
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Author : R.J. Bartlett
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Comparison Of Ab Initio Quantum Chemistry With Experiment For Small Molecules written by R.J. Bartlett and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
At the American Chemical Society meeting in Philadelphia, Pennsylvania, U.S.A., a symposium was organized entitled, "Comparison of Ab Initio Quantum Chemistry with Experiment: State-of-the-Art." The intent of the symposium was to bring together forefront experimen talists, who perform the types of clean, penetrating experiments that are amenable to thorough theoretical analysis, with inventive theore ticians who have developed high accuracy ab initio methods that are capable of competing favorably with experiment, to assess the current applicability of theoretical methods in chemistry. Contributions from many of those speakers (see Appendix A) plus others selected for their expertise in the subject are contained in this volume. Such a book is especially timely, since with the recent develop ment of new, more accurate and powerful ab initio methods coupled with the exceptional progress achieved in computational equipment, ab initio quantum chemistry is now often able to offer a third voice to resolve experimental discrepancies, assist essentially in the interpre tation of experiments, and frequently, provide quantitatively accurate results for molecular properties that are not available from experiment.
Variational Methods In Molecular Modeling
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Author : Jianzhong Wu
language : en
Publisher: Springer
Release Date : 2016-12-17
Variational Methods In Molecular Modeling written by Jianzhong Wu and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-12-17 with Science categories.
This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors. All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical understanding rather than on rigorous mathematical derivations, the content is accessible to graduate students and researchers in the broad areas of materials science and engineering, chemistry, chemical and biomolecular engineering, applied mathematics, condensed-matter physics, without specific training in theoretical physics or calculus of variations.
Lattice 89
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Author : N. Cabbibo
language : en
Publisher: Elsevier
Release Date : 2016-06-03
Lattice 89 written by N. Cabbibo and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-06-03 with Science categories.
Lattice 89
Advances In Density Functional Theory And Beyond For Computational Chemistry
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Author : Wei Hu
language : en
Publisher: Frontiers Media SA
Release Date : 2021-09-13
Advances In Density Functional Theory And Beyond For Computational Chemistry written by Wei Hu and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-09-13 with Science categories.
Advances In Quantum Chemical Topology Beyond Qtaim
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Author : Juan I. Rodriguez
language : en
Publisher: Elsevier
Release Date : 2022-12-06
Advances In Quantum Chemical Topology Beyond Qtaim written by Juan I. Rodriguez and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-12-06 with Science categories.
Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed. Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties. - Provides a contemporary review of the extensions and application of QTAIM methods - Compiles all extensions of QTAIM in one place for easy reference - Includes a chapter with an Introduction to Quantum Chemistry - Presents complex information at a level accessible to those engaged in theoretical/computational chemistry