Topics

1

General Questions and Answers / can we obtain wavefunction coefficient of some specific orbitals in MPSH calc?

« on: November 28, 2009, 13:41 »

I want to do some quantitative analysis, if the overlap matrix can be obtained too, it's better.

2

General Questions and Answers / why real number array returned but not complex number array ?

« on: August 7, 2009, 16:50 »

Dear all:
When I use calculateProjectedHamiltonianEigenstates() to perform the MPSH calculation, I found the array returned by toArray() is not a complex but a float number array, which is contradictory to the manual "Array toArray(): Returns the real-space representation of the cell-function (i.e. the periodic part of the eigenstate) as complex numbers in a NumPy array with dimensions (n1, n2, n3)."
(http://www.quantumwise.com/documents/manuals/ATK-2008.10/ref.calculateprojectedhamiltonianeigenstates.html)
Can anyone help me for this ? Thanks very much.

3

General Questions and Answers / wrong definition of Fermi energy in MPSH calculation?

« on: August 6, 2009, 06:45 »

Dear all users:
I encountered with one quesition when I performed MPSH calculations
I projected the Hamiltonian to the scattering region with 80 C and 24 H atoms, which means that there are 344 valence electrons in total.
However, when I check the MPSH energy spectrum I found 176 orbitals with negative energy, which means that there are 352 valence electrons under Fermi level, and it is contradictory to the previous total number of 344 electrons in the scattering region.
Is the equivalent atoms in the electrode was accounted into the MPSH calculation? or other reasons?