Quantum Mechanical Electronic Structure Calculations With Chemical Accuracy
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Quantum Mechanical Electronic Structure Calculations With Chemical Accuracy
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Author : S. Langhoff
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Quantum Mechanical Electronic Structure Calculations With Chemical Accuracy written by S. Langhoff 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.
The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiment. This focus is similar to the one taken in a book, Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. This is perhaps best illustrated in this volume by the chapter entitled `Spectroscopy of Large Organic Molecules' by Bjorn Roos and coworkers. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated ab initio study. For researchers, teachers and students in chemistry and physics.
Quantum Mechanical Electronic Structure Calculations With Chemical Accuracy
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Author : S. Langhoff
language : en
Publisher:
Release Date : 2014-01-15
Quantum Mechanical Electronic Structure Calculations With Chemical Accuracy written by S. Langhoff and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-01-15 with categories.
New Methods In Computational Quantum Mechanics
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Author : Ilya Prigogine
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-09
New Methods In Computational Quantum Mechanics written by Ilya Prigogine 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 2009-09-09 with Science categories.
The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry. This stand-alone work presents the cutting edge of research in computational quantum mechanics. Supplemented with more than 150 illustrations, it provides evaluations of a broad range of methods, including: * Quantum Monte Carlo methods in chemistry * Monte Carlo methods for real-time path integration * The Redfield equation in condensed-phase quantum dynamics * Path-integral centroid methods in quantum statistical mechanics and dynamics * Multiconfigurational perturbation theory-applications in electronic spectroscopy * Electronic structure calculations for molecules containing transition metals * And more Contributors to New Methods in Computational Quantum Mechanics KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia REINHOLD EGGER, Fakultät für Physik, Universität Freiburg, Freiburg, Germany ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York MARKUS P. FÜLSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California PER-ÅKE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden MANUELA MERCHán, Departamento de Química Física, Universitat de Valéncia, Spain LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois STEFANO OSS, Dipartimento di Fisica, Università di Trento and Istituto Nazionale di Fisica della Materia, Unità di Trento, Italy KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York BJÖRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden LUIS SERRANO-ANDRÉS, Department of Theoretical Chemistry, Chemical Center, Sweden PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden WALTER THIEL, Institut für Organische Chemie, Universität Zürich, Zürich, Switzerland GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania C. Z. Wang, Ames Laboratory and Department of Physi
Electronic Structure Modeling
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Author : Carl Trindle
language : en
Publisher: CRC Press
Release Date : 2008-05-28
Electronic Structure Modeling written by Carl Trindle and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-05-28 with Science categories.
Computational chemistry, including electronic structure modeling, is a fast and accurate tool for treating large chemically meaningful systems. Unique among current quantum chemistry texts, Electronic Structure Modeling: Connections Between Theory and Software enables nonspecialists to employ computational methods in their own investigations. The t
Quantum Mechanical Prediction Of Thermochemical Data
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Author : Jerzy Cioslowski
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
Quantum Mechanical Prediction Of Thermochemical Data written by Jerzy Cioslowski 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 2006-04-11 with Science categories.
For the first time in the history of chemical sciences, theoretical predictions have achieved the level of reliability that allows them to - val experimental measurements in accuracy on a routine basis. Only a decade ago, such a statement would be valid only with severe qualifi- tions as high-level quantum-chemical calculations were feasible only for molecules composed of a few atoms. Improvements in both hardware performance and the level of sophistication of electronic structure me- ods have contributed equally to this impressive progress that has taken place only recently. The contemporary chemist interested in predicting thermochemical properties such as the standard enthalpy of formation has at his disposal a wide selection of theoretical approaches, differing in the range of app- cability, computational cost, and the expected accuracy. Ranging from high-level treatments of electron correlation used in conjunction with extrapolative schemes to semiempirical methods, these approaches have well-known advantages and shortcomings that determine their usefulness in studies of particular types of chemical species. The growing number of published computational schemes and their variants, testing sets, and performance statistics often makes it difficult for a scientist not well versed in the language of quantum theory to identify the method most adequate for his research needs.
Excited States In Quantum Chemistry
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Author : Cleanthes A. Nicolaides
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Excited States In Quantum Chemistry written by Cleanthes A. Nicolaides 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.
It is undoubtedly true that much of the progress in the quant~m theory of matter is due to the remarkable success of the independent particle model (IPM)--especially in describing ground states. However, the accurate experimental results of the last 10 years or so, on a variety of spectroscopic phenomena and chemical processes which involve the Excited State, and the related failure of the IPM to reproduce accurately--in many cases, even qualitatively--the observed data, have sent to theorists a clear message: There is need to create and/or apply general and useful approaches to the many-electron problem of the excited state which go beyond the IPM, treat electron correlation and relativity and explain or predict all relevant physical or chemical information with consistent accuracy. This book contains articles devoted mainly to some of the most important new developments in Quantum Chemistry concerning the theoretical foundations and the computational implementation of many-body approaches to the quantitative and detailed under standing of the electronic excited states of atoms, molecules and solids. Furthermore, it contains experimental and pheno menological articles on Photoelectron and Auger spectroscopy, Lifetime measurements and Organic Photochemistry. In combination or individually, these articles constitute a good description of some current theoretical and experimental work on the electronic structure and spectroscopy of atoms, molecules, polymers, surfaces, metal oxides and amorphous solids.
State Of The Art Of Molecular Electronic Structure Computations Correlation Methods Basis Sets And More
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Author :
language : en
Publisher: Academic Press
Release Date : 2019-09-07
State Of The Art Of Molecular Electronic Structure Computations Correlation Methods Basis Sets And More 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 2019-09-07 with Science categories.
State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Volume 79 in the Advances in Quantum Chemistry series, 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. Chapters in this new release include Computing accurate molecular properties in real space using multiresolution analysis, Self-consistent electron-nucleus cusp correction for molecular orbitals, Correlated methods for computational spectroscopy, Potential energy curves for the NaH molecule and its cation with the cock space coupled cluster method, and much more. 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
Computational Chemistry Reviews Of Current Trends Vol 7
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Author : Jerzy Leszczynski
language : en
Publisher: World Scientific
Release Date : 2002-07-30
Computational Chemistry Reviews Of Current Trends Vol 7 written by Jerzy Leszczynski and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002-07-30 with Science categories.
Vast progress in the area of computational chemistry has been achieved in the last decade of the 20th century. Theoretical methods such as quantum mechanics, molecular dynamics and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs and chemicals. With this in mind, the contributions to this volume were collected.The contributions include predictions of the transport properties of molecular structures at the atomic level, which is of importance in solving crucial technological problems such as electromigration or temperature and statistical effects.Although currently restricted to calculation of systems containing no more than a few thousand atoms, nonempirical (ab initio) quantum chemical methods are quickly gaining popularity among researchers investigating various aspects of biological systems. The development of efficient methods for application to large molecular systems is the focus of two chapters. They include an overview of development and applications of parallel and order-N Density Functional Theory (DFT) methods and the development of new methods for calculation of electron dynamical correlation for large molecular systems.For small and medium-sized molecules, chemical accuracy of quantum chemical predictions has already been achieved in many fields of application. Among the most accurate methods are Coupled Cluster (CC) approaches, but their accuracy comes at a price — such methodologies are among the most computationally demanding. Two chapters review approximate strategies developed to include triple excitations within the coupled cluster and the performance of the explicitly correlated CC method based on the so-called R12 ansatz.The Quantum Molecular Dynamics (QMD) approach has revolutionized electronic structure calculations for molecular reactions. The last chapter of the volume provides details of QMD studies on interconversion of nitronium ions and nitric acid in small water clusters.
Computational Chemistry
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Author : Jerzy Leszczynski
language : en
Publisher: World Scientific
Release Date : 2002
Computational Chemistry written by Jerzy Leszczynski and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002 with Science categories.
Vast progress in the area of computational chemistry has been achieved in the last decade of the 20th century. Theoretical methods such as quantum mechanics, molecular dynamics and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs and chemicals. With this in mind, the contributions to this volume were collected.The contributions include predictions of the transport properties of molecular structures at the atomic level, which is of importance in solving crucial technological problems such as electromigration or temperature and statistical effects.Although currently restricted to calculation of systems containing no more than a few thousand atoms, nonempirical (ab initio) quantum chemical methods are quickly gaining popularity among researchers investigating various aspects of biological systems. The development of efficient methods for application to large molecular systems is the focus of two chapters. They include an overview of development and applications of parallel and order-N Density Functional Theory (DFT) methods and the development of new methods for calculation of electron dynamical correlation for large molecular systems.For small and medium-sized molecules, chemical accuracy of quantum chemical predictions has already been achieved in many fields of application. Among the most accurate methods are Coupled Cluster (CC) approaches, but their accuracy comes at a price ? such methodologies are among the most computationally demanding. Two chapters review approximate strategies developed to include triple excitations within the coupled cluster and the performance of the explicitly correlated CC method based on the so-called R12 ansatz.The Quantum Molecular Dynamics (QMD) approach has revolutionized electronic structure calculations for molecular reactions. The last chapter of the volume provides details of QMD studies on interconversion of nitronium ions and nitric acid in small water clusters.
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