Is it reasonable to optimize the structure through LDA approach and do the SCF calculation for relaxed structure through GGA approach?

07 July 2019 1 2K Report

How much relaxed structure is different if it is calculated through LDA or GGA approaches?

what would be the difference in energy if one calculates the optimization through GGA and LDA approximation?

hi,

A method for calculating the potential energy surface of a ... according to the density functional theory and the abovedescribed analysis will be shown. ... LDA/VWN and GGA/PBE were used as exchange-correlation functionals for ... this causes instability when using the structure of bulk as is for the surface.

for more information kindly check this link:

1.https://pdfs.semanticscholar.org/f4a0/45b7e4205381b41c6aa73b8b9d583b9f2d40.pdf

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