Figure 3
From: Neural network interpolation of exchange-correlation functional
The results of applying NN XC functionals to the self-consistent electron density obtained from solving the Schrodinger equation in the framework of DFT for a Si diamond structure with 8 basis atoms in a cubic cell. The LDA and GGA “true” Vxc results are produced by the Octopus package. All presented images are slices of 3D data in the (001) plane defined by the Miller indices; (a) - the slice of the electron density obtained in the DFT calculation using LDA XC funtional, (b) - the slice of the XC potential obtained in the same as (a) DFT calculation using LDA XC functional, (c) - the slice of the NN XC potential obtained from the (a) electron density, (d) - the slice of the electron density obtained in the DFT calculation using GGA XC funtional, (e) - the slice of the XC potential obtained in the same as (d) DFT calculation using GGA XC functional, (f) - the slice of the NN XC potential obtained from the (d) electron density.
