We introduce a simple non-empirical semilocal approximation for the Pauli kinetic energy functional. When applied in orbital-free density functional theory (OF-DFT) calculations of solids, this gives accurate equilibrium volumes, bulk moduli, and total energies. These results highlight some often overlooked merits of the semilocal level of theory in the context of OF-DFT. Moreover, being the proposed approximation much simpler but competitive with the state-of-the-art non-local kinetic functionals, it can be considered as a valid tool for ground-state calculations of large electronic systems.
5 Feb 2018
arXiv preprint arXiv:1802.02889