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Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
derivative discontinuity Prediction density functional theory electrostatic description correlation potential
2011/8/5
Abstract: We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by...
A Correlation Potential Method for Electron Scattering Total Cross Section Calculations on Several Diatomic and Polyatomic Molecules over Energy Range 10～5000 eV
total cross section additivity rule atomic and molecular collision
2007/8/15
2005Vol.43No.2pp.309-314DOI:
A Correlation Potential Method for Electron Scattering Total Cross
Section Calculations on Several Diatomic and Polyatomic Molecules over
Energy Range 10～5000 ...