Some surprising results of the Kohn-Sham Density Functional

2014/09/10 by L. G. Ferreira, Miguel A. L. Marques, Ferreira, L. G. +5
Chemistry · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Machine Learning in Materials Science #Advanced Chemical Physics Studies

paper · pdf · doi:10.48550/arxiv.1409.3075

Abstract

For some insulators we present a procedure to determine an electronic density leading to a lower energy than that of the Kohn-Sham ground state.

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