ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
A brief description of an extension of the time-dependent functional theory to coupled field systems such as electron-ion and electron-electromagnetic fields is given. This theory is further generalized to situations where the system is initially in thermodynamic equilibrium and is subjected to external time-dependent probes which may drive the system out of equilibrium. Such a generalization is based on the Liouvillean quantum field dynamics (LQFD). The above formalism provides a firm physical and mathematical basis for time-dependent simulation procedures such as those based on the Car-Parrinello approach by replacing the fictitious Lagrangian by a precise action principle. Several physical examples are given to illustrate the need for this formalism, where there is a necessity for treating all the field variables on equal footing and in a self-consistent way. A new alternate formalism of time-dependent functional theory based on a novel application of the Baym Φ-derivable method is also given in terms of LQFD. By choosing suitable processes to set up the (D-functional, our functional theory is transformed into a practical self-consistent approach to the quantum many-body equilibrium and transport problems, with built-in conservation laws for all the physically relevant variables). © 1995 John Wiley & Sons, Inc.
Zusätzliches Material:
2 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560560425
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