[Pw_forum] Calculational equation of PDOS

xirainbow nkxirainbow at gmail.com
Thu Mar 31 12:27:35 CEST 2011


Dear all:
          I want to know the calculational equation of partial density of
state(PDOS) in QE.
          I could not find the equation on any paper. I think it may be:
\int_0^{Rcut}  \Psi(\vec r)*R_n(r)*Y_{lm}(\theta,\phi)*r^2 dr d\theta d\phi.
where the Psi(\vec r) is the KS wave function of solid. Y_{lm}(\theta,\phi)
is the spherical harmonics. R_n(r) is the the radial wave function of a
isolated atom.
   If I was right, what is the formation of R_n(r)?

Thanks in advance:)

-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
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