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Informationen zum Autor Frederick R. Manby is a Reader in the Centre for Computational Chemistry in the School of Chemistry at the University of Bristol, and was previously a Royal Society University Research Fellow. His research has focused on two main areas: first, on the development of efficient and accurate electronic structure methods for large molecules. Second, he has worked on the accurate treatment of condensed-phase systems, including electron correlation in crystalline solids, and on the application of wavefunction-based electronic structure theories to molecular liquids, particularly water. Dr. Manby was awarded the Annual Medal of the International Academy of Quantum Molecular Sciences (2007) and the Marlow Medal of the Royal Society of Chemistry (2006) in recognition of his research on molecular electronic structure theory. Klappentext The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena. A large part of this success can be attributed to the maturation of hierarchies of approximation, which allow one to approach very high accuracy, provided that sufficient computational resources are available. Until recently, these hierarchies have not been available in condensed-phase chemistry, but recent advances in the field have now led to a group of methods that are capable of reaching this goal. This book addresses these new methods and the problems to which they can be applied. Zusammenfassung The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena. This text addresses these new methods and the problems to which they can be applied. Inhaltsverzeichnis Laplace transform second-order Møller-Plesset methods in the atomic orbital basis for periodic systems. Density fitting for correlated calculations in periodic systems. The method of increments—a wavefunction-based correlation method for extended systems. The hierarchical scheme for electron correlation in crystalline solids. Electrostatically embedded many-body expansion for large systems. Electron correlation in solids: delocalized and localized orbital approaches. Ab-initio Monte-Carlo simulations of liquid water. ...
