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Results

At the end of section 2, we calculated the first excitation energy of methane to be 9.10 eV by scanning through frequency. Calculating the lowest eigenvalue directly on the same system, we get a value of 9.08 eV. Table 2 compares the eigenvalues for a selection of molecules calculated using CASTEP and CPMD5, where Hutter's method was originally implemented.


Table 1: Eigenvalue comparison
Molecule State CASTEP CPMD . 
N$_2$ 1 9 .282 9 .283
  2 9 .282 9 .283
  3 9 .692 9 .692
  4 10 .259 10 .251
  5 10 .270 10 .269
  6 10 .270 10 .269
  7 11 .495 11 .488
  8 11 .495 11 .488
H$_2$ 1 9 .988 9 .997
  2 10 .840 10 .831
  3 11 .024 11 .014
  4 11 .024 11 .014
  5 11 .403 11 .392


next up previous
Next: Implementation of parallel distribution Up: Hybrid Time-Dependent Density Functional Previous: Initial demonstration implementation of
Dominik Jochym 2010-07-20