Orbital functionals kinetic energy

SmarglassI E and Madden P A 1994 Orbital-free kinetic-energy functionals for first-principles molecular dynamics Phys. Rev. B 49 5220-6... 

Wang Y A and Carter E A 2000 Orbital-free kinetic-energy density functional theory Theoretical Methods in Condensed Phase Chemistry (Progress in Theoretical Chemistry and Physics Series) ed S D Schwartz (Boston Kluwer) pp 117-84... 

Wang Y A, Govind N and Carter E A 1998 Orbital-free kinetic energy functionals for the nearly-free electron gas Phys. Rev. B 58 13 465... 

Orbital-free kinetic-energy density functional theory 119... 

ORBITAL-FREE KINETIC-ENERGY DENSITY FUNCTIONAL THEORY... 

Y.A. Wang et al Orbital-free kinetic-energy density functionals with a density-dependent kernel. Phys. Rev. B 60, 16350-16358 (1999)... 

Other types of functionals include hybrid functionals [140], incorporating a fraction of Hartree-Fock exchange, orbital dependent functionals, kinetic energy functionals and so on [120]. 

Y.A. Wang, E.A. Carter, Orbital-free kinetic energy functional theory, in Theoretical Methods in Condensed Phase Chemistry S.D. Schwartz Ed, Theoretical Methods in Chemistry and Physics , pp. 117-84, Kluwer, 2000. 

Time-Dependent Density Functional Theory (TD-DFT) simulations in adiabatic approximation, carried out on a prototype terthiophene oxidized in the inner position (Raganato et al., 2004), indicated that the oxidation of the thiophene ring leads to the formation of new interactions in the LUMO orbital. The kinetic energy of the electrons in this orbital is lowered, while the energy of the electrons in the HOMO orbital is almost unchanged. As a consequence, the electron affinity of the whole molecule is increased. 

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