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Correlation potentials, ground-state exchange first excitation energies

First excitation energies determined from ground-state exchange-correlation potentials... [Pg.165]

Table II presents the first excitation energies obtained from spin- polarized calculations [24]. As ground-state exchange-correlation potentials were used the extra term in Eq.(20) does not appear. This is, certainly, one of the reasons for the difference between the calculated and the experimental excitation energies. There is a definite improvement comparing with the nonspin-polarized results [13]. Still, in most cases the calculated excitation energies are highly overestimated. The results provided by the different local density approximations are quite close to each other. The best one seems to be the Gunnarson-Lundqvist-Wilkins approximation. (In non-spin-polarized case the Perdew-Zunger parametrization gives results closest to the experimental data[30].)... Table II presents the first excitation energies obtained from spin- polarized calculations [24]. As ground-state exchange-correlation potentials were used the extra term in Eq.(20) does not appear. This is, certainly, one of the reasons for the difference between the calculated and the experimental excitation energies. There is a definite improvement comparing with the nonspin-polarized results [13]. Still, in most cases the calculated excitation energies are highly overestimated. The results provided by the different local density approximations are quite close to each other. The best one seems to be the Gunnarson-Lundqvist-Wilkins approximation. (In non-spin-polarized case the Perdew-Zunger parametrization gives results closest to the experimental data[30].)...

See other pages where Correlation potentials, ground-state exchange first excitation energies is mentioned: [Pg.122]    [Pg.257]    [Pg.159]    [Pg.159]    [Pg.199]    [Pg.121]    [Pg.183]    [Pg.54]    [Pg.186]    [Pg.225]    [Pg.136]    [Pg.67]    [Pg.141]    [Pg.1]    [Pg.205]   
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Correlation energy

Correlation potential

Correlation potentials, ground-state exchange

Correlation states

Energy exchanger

Energy exchanging

Energy first

Energy ground state

Exchange Correlation energy

Exchange correlation

Exchange energy

Exchange potential

Exchange-correlation potential excitation energy

Exchange-correlation potential excited states

Excitation correlation potential

Excitation energy

Excited state energy

First excited

First excited state

Ground energy

Ground state potential

Ground-state correlations

Ground-state potential energy

Potential energy states

State, ground excited

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