e-book Accurate Condensed-Phase Quantum Chemistry (Computation in Chemistry)

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New Methods in Computational Quantum Mechanics, Volume 93

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  1. Introduction to Computational Chemistry?
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  5. For Librarians. RSS Feeds. Chemistry World. Education in Chemistry. Open Access. Historical Collection. The first section of the book:. Describes the Laplace-transform approach to periodic second-order perturbation theory MP2 Examines local and density fitted schemes for MP2 in crystalline systems Presents test calculations for a variety of systems with small and medium-sized unit cells. The next section focuses on methods based on treatment of the periodic solid in terms of fragments. This part of the book:.

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    Explores the incremental many-body scheme for electron correlation in solids, and describes progress towards metals and molecules on surfaces Describes the hierarchical method as an alternative fragment-based approach to electron correlation in crystalline solids, using conventional molecular electronic structure methods Examines electrostatically embedded many-body expansion for large systems, with an emphasis on molecular clusters and molecular liquids Explores delocalized and localized orbital approaches to the electronic structures of periodic and non-periodic solids.

    Lastly, the book describes a practical method by which conventional molecular electronic structure theory can be applied to molecular liquids and solids. Along with the methodology, it presents results on small to medium water clusters as well as on liquid water. Izmaylov and Gustavo E. Allan, Michael J. Gillan, Simon Binnie, and Frederick R.

    Quantum Computation for Quantum Chemistry: Status, Challenges, and Prospects - Session 2

    Leverentz, Hai Lin, and Donald G. Allan and Frederick R. Manby Theory Many-body expansion Spatial partitioning of interactions Quantum-mechanical description of interactions Classical description of interactions Self-consistent induction calculations Damping Periodic-boundary conditions Examples Two-body interactions Three-body interactions Water clusters Liquid water. Frederick R. 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.

    Manby was awarded the Annual Medal of the International Academy of Quantum Molecular Sciences and the Marlow Medal of the Royal Society of Chemistry in recognition of his research on molecular electronic structure theory. We provide complimentary e-inspection copies of primary textbooks to instructors considering our books for course adoption. Most VitalSource eBooks are available in a reflowable EPUB format which allows you to resize text to suit you and enables other accessibility features.

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