A long-range correlation scheme |
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In the scheme, the standard error function is employed to correct the long-range
exchange interaction of the generalized-gradient-approximation (GGA). The
LC scheme succeeded to provde accurate potential energy surface of rare-gas
dimer and van der waals complexes, pi-atomic interaction of benzene dimer
and naphtalene dimer, etc. A long-range corrected (LC)-TDDFT provided accurate
Rydberg and charge transfer excitation energy and oscillator strength.
LC-TDDFT also improved dipole-moment, polarizability and hyper-polarizability
of push-pull conjugated system. |
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One-parameter progressive correlation functional
(OP correlation functional) |
We analyze the Colle-Salvetti correlation
functional and propose a new simplified correlation functional called the
one-parameter progressive (OP) functional. It contains only one semi-empirical
parameter with no adjusted fundamental constant. The functional can be adapted
to any kind of exchange functional. Different from generalized gradient
approximation type functionals, OP is not derived to obey necessary conditions
of the exact correlation functional. However, it is proved that OP satisfies all
these conditions if the exchange part is chosen to obey the conditions of the
exact exchange functional. Compared to conventional correlation functionals, OP
is found to give more accurate correlation energies for atoms, helium through
argon, and equivalent chemical properties for G2 set of molecules.
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Parameter-free exchange functional |
Conventional generalized-gradient approximations
for exchange energy are derived to obey the fundamental conditions of the exact
exchange functional. We present a simple analytic exchange functional that does
not contain a semiempirical parameter or an adjusted fundamental constant. We
show that this functional satisfies several significant and strict fundamental
conditions, and gives accurate exchange energies for the atoms, hydrogen through
argon, within a margin of error of a few percent. It can be updated for any kind
of kinetic-energy density. Surprisingly, the present formalism exactly gives the
gradient expansion coefficient for slowly varying density.
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An efficient state-specific scheme of time-dependent density functional
theory (SS-TDDFT) |
A state-specific scheme for time-dependent density functional theory is
a method devise for speeding up TDDFT calculations by screening transitions
that contribute to a specific excitation. SS-TDDFT accurately reproduced
the excitation energies of standard TDDFT while drastically reducing thte
rank of the TDDFT responce matrix without loss of accuracy. |
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