Sökning: "guangde tu"

Hittade 2 avhandlingar innehållade orden guangde tu.

1. 1. Studies of self-interaction corrections in density functional theory

   Författare :Guangde Tu; Olav Vahtras; Li Yang; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi;

   Sammanfattning : .... LÄS MER

3. 2. Studies of Self-interaction Corrections in Density Functional Theory

   Författare :Guangde Tu; Olav Vahtras; Trygve Helgaker; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi;

   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