Hohenberg-Kohn-Sham theory

The Hohenberg-Kohn-Sham theory is basically a ground-state theory. Versions of KS DFT applicable to excited states have been developed [see Parr and Yang, Section 9.2 K. Burke and E. K. U. Gross in D. Joubert (ed.). Density Functionals, Springer, 1998], but the theory has not reached the point where it allows accurate, practical calculations to be readily done on individual molecular excited states. (One can use DFT to calculate the lowest state of each symmetry for example, one can calculate the lowest singlet state and the lowest triplet state.)... 

Keller, J. (1986). On the formulation of the Hohenberg-Kohn-Sham theory. Int. J. Quantum Chem. 20, 767-768. 

The Hohenberg-Kohn-Sham theory is basically a ground-state theory. LR-TDDFT can only be applied to certain kinds of excited states. (One can use DFT to calculate the lowest state of each symmetry for example, one can calculate the lowest singlet state and the lowest triplet state.)... 

As in the previous works, the method of calculation of elastic properties is based upon the Hohenberg-Kohn-Sham theory in the plane-wave pseudopotential scheme. Assuming the ions to be spherically symmetric and non-... 

The local-scaling transformation version of density functional theory (LS-DFT), [1-12] is a constructive approach to DFT which, in contradistinction to the usual Hohenberg-Kohn-Sham version of this theory (HKS-DFT) [13-18], is not based on the IIohenberg-Kohn theorem [13]. Moreover, in the context of LS-DFT it is possible to generate explicit energy density functionals that satisfy the variational principle [8-12]. This is achieved through the use of local-scaling transformations. The latter are coordinate transformations that can be expressed as functions of the one-particle density [19]. 

HOHENBERG-KOHN-SHAM DENSITY FUNCTIONAL THEORY... 

Hohenberg-Kohn-Sham Density Functional Theory... 

The Hohenberg-Kohn-Sham density functional theory provides the common formal framework for various computational methods. Since each of the methods in use involves approximations, the calculated properties are not exact. Nevertheless, these methods proved to be very useful in chemistry and materials science. The huge and ever growing number of applications (see Figure 2-1) speaks for itself. Frequently,... 

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