4 papers
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…
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…
Efficient lattice constants and energy band gaps for condensed systems from a meta-GGA level screened range separated hybrid functional
Subrata Jana, Abhilash Patra, Prasanjit Samal
A meta generalized gradient level screened range-separated hybrid functional is developed for solid-state electronic structure theory. Assessment of the present range-separated hyb…
Performance of Tao-Mo semilocal density functional in projector-augmented-wave method
Subrata Jana, Abhilash Patra, Prasanjit Samal
We assess the performance of Tao-Mo semilocal exchange correlation (TM) functional [J. Tao and Y. Mo, Phys. Rev. Lett. 117, 073001 (2016)] using projector-augmented-wave method wit…