Messages

1

General Questions and Answers / Re: Spill-in terms in negf

« on: April 17, 2015, 11:58 »

Thank you for your reply. To bad that there is no reference so far.  So what you are saying is that there is a fine contribution to the charge density n(r) in C due to basis functions in L and R ?  This additionally complication basically originates in the non-orthogonal basis set used. Is this correct ?

2

General Questions and Answers / Spill-in terms in negf

« on: April 14, 2015, 04:00 »

Dear ATK team,

In the NEGF  section in the manual  it is shortly stated that the density matrices D_LL,D_LC, ... are included correctly. I there any reference how does is done ?

Best,
Marius