Many Electron Densities And Reduced Density Matrices
DOWNLOAD
Download Many Electron Densities And Reduced Density Matrices PDF/ePub or read online books in Mobi eBooks. Click Download or Read Online button to get Many Electron Densities And Reduced Density Matrices book now. This website allows unlimited access to, at the time of writing, more than 1.5 million titles, including hundreds of thousands of titles in various foreign languages. If the content not found or just blank you must refresh this page
Many Electron Densities And Reduced Density Matrices
DOWNLOAD
Author : Jerzy Cioslowski
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Many Electron Densities And Reduced Density Matrices 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 2012-12-06 with Science categories.
Science advances by leaps and bounds rather than linearly in time. I t is not uncommon for a new concept or approach to generate a lot of initial interest, only to enter a quiet period of years or decades and then suddenly reemerge as the focus of new exciting investigations. This is certainly the case of the reduced density matrices (a k a N-matrices or RDMs), whose promise of a great simplification of quantum-chemical approaches faded away when the prospects of formulating the auxil iary yet essential N-representability conditions turned quite bleak. How ever, even during the period that followed this initial disappointment, the 2-matrices and their one-particle counterparts have been ubiquitous in the formalisms of modern electronic structure theory, entering the correlated-level expressions for the first-order response properties, giv ing rise to natural spinorbitals employed in the configuration interaction method and in rigorous analysis of electronic wavefunctions, and al lowing direct calculations of ionization potentials through the extended Koopmans'theorem. The recent research of Nakatsuji, Valdemoro, and Mazziotti her alds a renaissance of the concept of RDlvls that promotes them from the role of interpretive tools and auxiliary quantities to that of central variables of new electron correlation formalisms. Thanks to the economy of information offered by RDMs, these formalisms surpass the conven tional approaches in conciseness and elegance of formulation. As such, they hold the promise of opening an entirely new chapter of quantum chemistry.
The Fundamentals Of Electron Density Density Matrix And Density Functional Theory In Atoms Molecules And The Solid State
DOWNLOAD
Author : N.I. Gidopoulos
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-09
The Fundamentals Of Electron Density Density Matrix And Density Functional Theory In Atoms Molecules And The Solid State written by N.I. Gidopoulos 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 2013-03-09 with Science categories.
This volume records the proceedings of a Forum on The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State held at the Coseners' House, Abingdon-on-Thames, Oxon. over the period 31st May - 2nd June, 2002. The forum consisted of 26 oral and poster presentations followed by a discussion structure around questions and comments submitted by the participants (and others who had expressed an interest) in advance of the meeting. Quantum mechanics provides a theoretical foundation for our under standing of the structure and properties of atoms, molecules and the solid state in terms their component particles, electrons and nuclei. (Rel ativistic quantum mechanics is required for molecular systems contain ing heavy atoms.) However, the solution of the equations of quantum mechanics yields a function, a wave function, which depends on the co ordinates, both space and spin, of all of the particles in the system. This functions contains much more information than is required to yield the energy or other property.
Reduced Density Matrix Mechanics
DOWNLOAD
Author : David A. Mazziotti
language : en
Publisher: John Wiley & Sons
Release Date : 2007-04-06
Reduced Density Matrix Mechanics written by David A. Mazziotti 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 2007-04-06 with Science categories.
An up-to-date account of this cutting-edge research in a consistent and understandable framework, of special interest to experts in other areas of electronic structure and/or quantum many-body theory. It will serve equally well as a self-contained guide to learning about reduced density matrices either through self-study or in a classroom as well as an invaluable resource for understanding the critical advancements in the field.
Reduced Density Matrices In Quantum Chemistry
DOWNLOAD
Author : Ernest Davidson
language : en
Publisher: Elsevier
Release Date : 2012-12-02
Reduced Density Matrices In Quantum Chemistry written by Ernest Davidson and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.
Reduced Density Matrices in Quantum Chemistry is from a special topics course of the author to graduate students at the Ohio State University. The focus of the book is on the structure of the density matrix as reference to the electronic structure of atoms and molecules. Chapters 1 and 2 discuss and differentiate in detail the ensemble density matrix and reduced density matrices. Ensemble density matrix is discussed in the context of different states, while the energy expressions of reduced density matrices are highlighted together with some examples. Chapter 3 accordingly follows through with a description of the properties of reduced density matrices. The succeeding chapters focus on the first-order and second-order reduced density matrices in terms of their analytic and physical properties. The final chapter discusses and interprets the two-body density matrix. The book is intended for graduate students and researchers in the study of quantum chemistry.
Density Matrices And Density Functionals
DOWNLOAD
Author : R.M. Erdahl
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Density Matrices And Density Functionals written by R.M. Erdahl 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 COLEMAN SYMPOSIUM This collection of papers is dedicated to Albert John Coleman for his enthusiastic devotion to teaching and research and his many scientific accomplishments. John was born in Toronto on May 20, 1918 and 21 years later graduated from the University of Toronto in mathematics. Along the way he teamed up with Irving Kaplansky and Nathan Mendelson to win the first William Lowell Putnam Mathematical Competition in 1938. He earned his M.A. at Princeton in 1942 and then his Ph.D. at Toronto in 1943 in relativistic quantum mechanics under the direction of Leopold Infeld. During this period he was secretary of the Student Christian Movement in Toronto. Later, in 1945, he became traveling secretary of the World's Student Christian Federation in Geneva and in this capacity visited some 100 universities in 20 countries in the next four years. He spent the 50's as a member of the faculty at the University of Toronto and for 20 years, starting in 1960, he served as Dupuis Professor of Mathematics and Head of the Department at Queen's University. Since 1983 he has been Professor Emeritus at Queen's.
Reconstructive Approaches To One And Two Electron Density Matrix Theory
DOWNLOAD
Author : John M. Herbert
language : en
Publisher:
Release Date : 2003
Reconstructive Approaches To One And Two Electron Density Matrix Theory written by John M. Herbert and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003 with categories.
Reduced Density Matrix Based Models For Strongly Correlated Electrons
DOWNLOAD
Author : Mohammad Mostafanejad
language : en
Publisher:
Release Date : 2020
Reduced Density Matrix Based Models For Strongly Correlated Electrons written by Mohammad Mostafanejad and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020 with Chemistry, Physical and theoretical categories.
This dissertation presents a survey of ab initio models developed based on the merger of multireference (MR) methods and density functional theory (DFT) in order to provide an accurate and efficient description of electron correlation effects in strongly correlated systems. We first introduce a reduced density matrix (RDM)-based formulation of multiconfiguration pair-density functional theory (MC-PDFT) which addresses two of the three common problems in MR+DFT framework: double counting of the electron correlation and symmetry dilemma. MC-PDFT minimizes the double counting of electron correlation by computing the classical effects within MR part while accounting for quantum mechanical interactions via DFT part. Symmetry dilemma is also addressed through a change of variables from spin densities to on-top pair-density (OTPD). In order to resolve the third issue in MR+DFT framework, the computational cost barrier of the MR methods, we adopt the variational two-electron reduced density matrix (v2RDM)-driven complete active-space self-consistent field (CASSCF) approach. The favorable polynomial computational cost of v2RDM-CASSCF allows one to go beyond the active space size limitations of conventional configuration interaction (CI)-based MR methods. In order to reduce the delocalization error (DE) plaguing almost all density functionals, we extend MC-PDFT to its global and range-separated hybrid variants where a fraction of local exchange from OTPD functionals is replaced with its nonlocal counterpart computed by v2RDM-CASSCF reference RDMs. The efficiency and accuracy of our MC-PDFT-based models have also been demonstrated through their application to a wide variety of realistic and challenging molecular systems with dominant MR character such as the calculation of dissociation potential energy curves for di- and polyatomic molecules, reaction energy barriers of 1,3-dipolar cycloaddition reaction of ozone to ethylene and acetylene and singlet/triplet energy gaps of large members of oligocene molecular series. After providing numerical evidence for usefulness of our models for strongly correlated systems, we focus on the sources of errors and metrics for error quantification in DFT. Through introducing constrained search-Kohn-Sham density functional theory (CS-KSDFT), we have addressed two fundamental and controversial problems in KS-DFT: inaccessibility of the exact density within finite basis set and lack of a universal mathematical metric for the density error. Applying CS-KSDFT to strongly correlated systems, such as the triple-bond dissociation of N2, we have numerically showed that non-interacting KS-DFT electron densities can be far more accurate than those calculated by the conventional exchange-correlation (XC) functionals, regardless of the size of the basis set. By applying our basis set-independent metric to rank the performance of conventional density functionals for strongly correlated systems, we have numerically presented that the errors caused by the approximate forms of XC functionals (as opposed to density-driven errors) are the main source of error in KS-DFT. Lastly, we have analyzed the contentious onset of open-shell character in the singlet ground state zig-zag narrow graphene nanoribbons via a variety of metrics such as effectively unpaired electrons, natural orbital occupation numbers, singlet/triplet energy gaps and structural indicator of C-C bond length alternation.
Density Functional Theory
DOWNLOAD
Author : C. Amador
language : en
Publisher: Springer
Release Date : 1983-09
Density Functional Theory written by C. Amador and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 1983-09 with Science categories.
Based on the International Workshop on Electronic Density Functionals, Mexico City.
Density Matrices And Density Functionals
DOWNLOAD
Author : R.M. Erdahl
language : en
Publisher: Springer
Release Date : 1987-04-30
Density Matrices And Density Functionals written by R.M. Erdahl and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 1987-04-30 with Science categories.
THE COLEMAN SYMPOSIUM This collection of papers is dedicated to Albert John Coleman for his enthusiastic devotion to teaching and research and his many scientific accomplishments. John was born in Toronto on May 20, 1918 and 21 years later graduated from the University of Toronto in mathematics. Along the way he teamed up with Irving Kaplansky and Nathan Mendelson to win the first William Lowell Putnam Mathematical Competition in 1938. He earned his M.A. at Princeton in 1942 and then his Ph.D. at Toronto in 1943 in relativistic quantum mechanics under the direction of Leopold Infeld. During this period he was secretary of the Student Christian Movement in Toronto. Later, in 1945, he became traveling secretary of the World's Student Christian Federation in Geneva and in this capacity visited some 100 universities in 20 countries in the next four years. He spent the 50's as a member of the faculty at the University of Toronto and for 20 years, starting in 1960, he served as Dupuis Professor of Mathematics and Head of the Department at Queen's University. Since 1983 he has been Professor Emeritus at Queen's.
Energy Density Functional Theory Of Many Electron Systems
DOWNLOAD
Author : Eugene S. Kryachko
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Energy Density Functional Theory Of Many Electron Systems written by Eugene S. Kryachko 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.