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physics.chem-ph2020
A way of resolving the order-of-limit problem of Tao-Mo semilocal functional
Abhilash Patra, Subrata Jana, Prasanjit Samal
It is highlighted recently that the Tao-Mo (TM) [Phys. Rev. Lett. 117, 073001 (2016)] semilocal exchange-correlation energy functional suffers from the order-of-limit problem, whic…
physics.atm-clus2020
Efficient yet Accurate Dispersion-Corrected Semilocal Exchange-Correlation Functionals For Non-Covalent Interactions
Abhilash Patra, Subrata Jana, Lucian A. Constantin +1
Due to several attractive features, the meta-generalized-gradient approximations (meta-GGAs) are considered to be the most advanced and potentially accurate semilocal exchange-corr…