03
Jan 18

Laplacian mGGA paper published!

Check out the recently published paper on The Density Fitting J + X Approximation in which we use the auxiliary density expansion introduced by Laikov and the Laplacian of the electron density as described by Perdew and Constatin in LL-TPSS as well as Yu, He, and Truhlar in MN15-L. Here we efficiently use these mGGA functionals with only a 10-20% increase in computational cost compared to GGA functionals.

-avb

https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b01083


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