https://www.selleckchem.com/products/pu-h71.html
We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn- Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime, which are particularly challenging to converge. Important aspects of the method are (i) the eigenvalues and the density are computed simultaneously; (ii) it converges using randomized initial guesses; (iii) easy to implement. Using this method we could converge for the first time the Kohn-Sham equations
Like
Comment
Share
