Dear all: I want to know some details about how SIESTA computes LDOS, because I found something weired in my results.
Since in the input file, only energy range is required to control the LDOS, my intuitive thinking is that SIESTA first chooses eigenstates within the user-specified energy range from the k mesh and then adds the norm square of all the wavefunctions together to get the LDOS. However, I saw some discussions on the mailing-list saying broadening has been made in LDOS calculation. Also, I found when the energy range is extremely narrow, the LDOS plot doesn't approach the wavefunction plot. So I'm confused. Would you please give me some ideas or references about how LDOS is obtained in SIESTA? I'll really appreciate that. -- Zheng Liu Center for Advanced Study Tsinghua University Beijing, China, 100084
