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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