Fast Convergent Hyperspherical Expansion And Its Application To Precise Nonvariational Atomic Calculations
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Fast Convergent Hyperspherical Expansion And Its Application To Precise Nonvariational Atomic Calculations
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Author :
language : en
Publisher:
Release Date : 1985
Fast Convergent Hyperspherical Expansion And Its Application To Precise Nonvariational Atomic Calculations written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1985 with categories.
An efficient method of solving the three-body Schroedinger equation is presented. The wave function is decomposed into the product of a correlation factor describing the singularity and clustering structure, and a smooth factor expanded in hyperspherical harmonics. The application to the Helium atom yields a ground state energy of 2.9037244 (2.9033052) au for infinite (finite) nuclear mass. The convergence pattern shows that the accuracy of these values is better than a few parts in 10 to the 8th power.
Research
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Author :
language : en
Publisher:
Release Date : 1987
Research written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1987 with Research categories.
Government Reports Annual Index
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Author :
language : en
Publisher:
Release Date : 199?
Government Reports Annual Index written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 199? with categories.
Government Reports Announcements Index
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Author :
language : en
Publisher:
Release Date : 1991
Government Reports Announcements Index written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1991 with Science categories.
Physics Briefs
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Author :
language : en
Publisher:
Release Date : 1989
Physics Briefs written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1989 with Physics categories.
Recent Progress In Coupled Cluster Methods
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Author : Petr Cársky
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-07-03
Recent Progress In Coupled Cluster Methods written by Petr Cársky 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 2010-07-03 with Science categories.
I feel very honored that I have been asked to write a Foreword to this book. The subject of the book – “Coupled cluster theory” – has been around for about half a century. The basic theory and explicit equations for closed-shell ground states were formulated before 1970. At the beginning of the seventies the rst ab initio calcu- tion were carried out. At that time speed and memory of computers were very limited compared to today’s standards. Moreover, the size of one-electron bases employed was small, so that it was only possible to achieve an orientation in methodical aspects rather than to generate new signi cant results. Extensive use of the coupled-cluster method started at the beginning of the eighties. With the help of more powerful computers the results of coupled-cluster approaches started to yield more and more interesting results of relevance to the interpretation of experimental data. New ideas in methodology kept appearing and computer codes became more and more ef cient. This exciting situation continues to this very day. Remarkably enough, even the - quired equations can now be generated by a computer with the help of symbolic languages. The size of this monograph and the rich variety of articles it contains attests to the usefulness and viability of the couple-cluster formalism for the h- dling of many-electron correlation effects. This represents a vivid testimony of a tremendous work that has been accomplished in coupled-cluster methodology and its exploitation.
Many Electron Densities And Reduced Density Matrices
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Author : Jerzy Cioslowski
language : en
Publisher: Springer Science & Business Media
Release Date : 2000-09-30
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 2000-09-30 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 Calculation Of Atomic Structures
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Author : Douglas Rayner Hartree
language : en
Publisher:
Release Date : 1957
The Calculation Of Atomic Structures written by Douglas Rayner Hartree and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1957 with Atomic structure categories.
Quantum Chemistry Of Solids
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Author : Robert A. Evarestov
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-08-16
Quantum Chemistry Of Solids written by Robert A. Evarestov 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 2007-08-16 with Science categories.
This book delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties.
Journal Of Experimental And Theoretical Physics
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Author :
language : en
Publisher:
Release Date : 2006
Journal Of Experimental And Theoretical Physics written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006 with Physics categories.