화학공학소재연구정보센터
Materials Science Forum, Vol.445-6, 401-403, 2004
Construction of electron-positron momentum density from pseudo-wavefunctions with better accuracy
The coincidence Doppler spectra for Cu and Si have been calculated with the norm-conserving pseudopotential (NCPP) method as well as with the projector augmented-wave (PAW) method. The spectra obtained with the PAW are in better agreement with the experimental results than the NCPP results. In addition, a reconstruction method of all-electron wavefunctions from norm-conserving pseudo-wavefunctions is shown. Very similar spectra to those calculated with the PAW method have been obtained.