[CPMD-list] Kohn-Sham Hamiltonian matrix

[Juerg Hutter]

Hi

within CPMD the Hamiltonian matrix is never computed.
All you do is to calculate the effect of applying the
Hamiltonian to a molecular orbital.

If you want to calculate the Hamiltonian matrix itself,
you first have to decide in what basis.
You could for example fully diagonalize the Hamiltonian
and then with the eigenvalues and eigenstates you have
a complete description. This way you can also get
approximations to the Hamiltonian by only calculating
states up to a certain energy.
Another possibility would be to calculate H within the
plane wave basis. This would require some programming
but can be done from the Fourier transform of the
local potential and the G-space representation of
the non-local pseudopotentials.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Wed, 8 Nov 2006, Philip Shemella wrote:

> Hi All,
>
> Is it possible (given enough memory) to print the entire KS Hamiltonian 
> matrix?
>
> Thanks, Phil
>
>
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