Density-functional approach to charge-transfer insulators
β Scribed by R.M. Nieminen; M. Puska
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 334 KB
- Volume
- 33
- Category
- Article
- ISSN
- 0038-1098
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π SIMILAR VOLUMES
In this paper we present a procedure to calculate the number density of ions (and hence the electrostatic potential) adjacent to a model membrane with a discrete surface charge distribution and spatially variable dielectric.
A full application of relativistic spin-density functional theory in noncollinear treatment of the exchange and correlation field is given to open-shell atoms and ions of the carbon group. It is shown that the influence of noncollinearity is small as compared with self-interaction corrections. Unfor
## Abstract Various density functionals are applied to a number of weakly bound intermolecular ΟβΟ chargeβtransfer (CT) complexes. Most functionals, including the recently developed __m__PWPW91 and __m__PW1PW91, grossly underestimate experimental excitation energies; good agreement is obtained only
## Abstract **Summary:** A numerical method is presented for simulating charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloidβsolvent boundaries, efficient mesoscopic simulations are enabled for modeling dispersions of many colloidal particles exhibiting m
The structures, interaction energies and proton transfer features of two water complexes, namely H402 and H50$, have been determined using density functionals, which incorporate gradient corrections and some Hartree-Fock exchange. The method is validated by comparison with the available experimental