DFT Keywords
first-principles density functional theorypseudopotential (4 different ways) - google pseudopotential DFTGibbs phenomenonKohn–Sham equationsexchange correlation potentialk-space DFT - smearing.... http://www.physik.fu-berlin.de/einrichtungen/sfb/sfb658/tutorials/dokumente/tutorial_saalfrank.pdf http://www.southampton.ac.uk/~compchem/other/DFT_Lectures/DFT_L6.pdf http://nanodft09.iyte.edu.tr/pdf/..