Sökning: "self-interaction error SIE ."
Hittade 2 avhandlingar innehållade orden self-interaction error SIE ..
1. Studies of Self-interaction Corrections in Density Functional Theory
Sammanfattning : The self-interaction error (SIE) in density functional theory (DFT) appears from the fact that the residual self-interaction in the Coulomb part and that in the exchange part do not cancel each other exactly. This error is responsible for the unphysical orbital energies of DFT and the failure to reproduce the potential energy curves of several physical processes. LÄS MER
2. Biomimetic Transition Metal Catalysts : Insights from Theoretical Modeling
Sammanfattning : The scientific interest in the chemistry of synthetic transition metal complexes is motivated by at least two arguments:1.These can be regarded as models of biological transition metal complexes, e.g. metalloenzymes, whose functions can be difficult to reveal in detail due to their complexity. LÄS MER