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Accurate Condensed-Phase Quantum Chemistry (Paperback)
Loot Price: R1,951
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Accurate Condensed-Phase Quantum Chemistry (Paperback)
Series: Computation in Chemistry
Expected to ship within 12 - 17 working days
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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. Accurate Condensed-Phase Quantum Chemistry
addresses these new methods and the problems to which they can be
applied. The book begins with an overview of periodic treatments of
electron correlation, with an emphasis on the algorithmic features
responsible for their computational efficiency. 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:
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.
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