Eugene S. Kadantsev

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Oligoacenes C(4n+2)H(2n+4) (n=2,...,6) are studied using a variety of ab initio methods. Density functional theory (DFT) optimized geometries were in good agreement with experiment. Vertical and adiabatic ionization potentials and electron affinities were computed with DFT and it was found that standard exchange-correlation (xc) functionals underestimate(More)
This paper describes a parallel implementation of total energy density functional theory (DFT) within the real space pseudopotential approach. Our parallel implementation is based on a public domain serial real space pseudopotential code Octopus developed by M. A. L. Marques, A. Castro, G. F. Bertsch, and A. Rubio (2003). In the real space pseudopotential(More)
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