ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The rigorous derivation of the energy density functional is proposed within the framework of the spinfree, or spin-restricted formulation of the energy density functional theory. It is shown particularly that the kinetic energy density functional is given by a sum of the Weizsacker term and the so-called “modified” Thomas-Fermi one. The variational principle is formulated for the energy density functional theory in terms of the Euler-Lagrange equation, and the virial theorem is proposed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560320408
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