Explicitly Correlated Wave Functions in Chemistry and Physics: Theory and Applications [ BOOK ]
Explicitly Correlated Wave Functions in Chemistry and Physics: Theory and Applications
Werner Kutzelnigg (auth.), Jacek Rychlewski (eds.)Explicitly Correlated Wave Functions in Chemistry
and Physics is the first book devoted entirely to explicitly correlated
wave functions and their theory and applications in chemistry and
molecular and atomic physics. Explicitly correlated wave functions are
functions that depend explicitly on interelectronic distance.
The
book covers a wide range of methods based on explicitly correlated
functions written by leaders in the field, including Kutzelnigg,
Jeziorski, Szalewicz, Klopper and Noga. The book begins with a chapter
on the theory of electron correlation and then the following three
chapters describe different types of functions that can be used to solve
the electronic Schrödinger equation for atoms and molecules. The book
goes on to discuss the effects that go beyond the Born-Oppenheimer
approximation, theory of relativistic effects, solution of the
Dirac-Colomb equation, and relativistic correction using ECG functions.
The last part of the book reviews applications of EC functions to
calculate atomic and molecular properties and to study positronic
systems, resonance states of atoms and nuclear dynamics of the hydrogen
molecular ion.
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