Unconstrained Variational Determination of the KohnSham Potential.pdfVIP

Unconstrained Variational Determination of the Kohn-Sham Potential Nikitas I. Gidopoulos ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon, OX11 0QX, England, UK Density Functional Theory’s Kohn-Sham (KS) potential emerges as the minimizing effective potential in an unconstrained variational scheme that does not involve fixing the unknown single- 6 electron density. The phy