Abstracts Book - IMRC 2018

• SD1-O013
SIMPLIFICATION OF META-GGA EXCHANGE-CORRELATION
FUNCTIONALS
Samuel B. Trickey 1 , Daniel Mejia Rodriguez 2 , Angel Albavera Mata 3
1 University of Florida, Physics, United States. 2 University of Florida, Dept. of Physics, United
States. 3 Cinvestav Zacatenco, Quimica, Mexico.
Simplification of widely used meta-generalized-gradient approximation (mGGA)
exchange-correlation functionals by removal of their explicit orbital dependence
is desirable on grounds of interpretability as well as computational efficiency in
large-scale simulations. We show how the Laplacian level of refinement can be
achieved by use of approximate kinetic energy density functionals (KEDFs). This
deorbitalization is motivated by the prospect of reducing computational cost
while recovering a strictly Kohn-Sham local potential framework (rather than the
usual generalized Kohn-Sham treatment of mGGAs). Rather good results on
standard molecular and condensed-phase test sets are obtained the
deorbitalized version of the SCAN functional. Results along the cold curve of
simple metals also will be presented. The existence of deorbitalizations which
yield better performance than the original mGGA is illustrated for molecules
with the meta-GGA made very simple functional.
Acknowledgment:
Supported by US NSF grant DMR 1515307 and, subsequently, US DOE grant DE-
SC 0002139
Keywords: DFT, ab initio MD, simulations
Presenting authors email: trickey@ufl.edu