2 papers
cond-mat.mtrl-sci2017
Simple way to apply nonlocal van der Waals functionals within all-electron methods
Fabien Tran, Julia Stelzl, David Koller +2
The method based on fast Fourier transforms proposed by G. Román-Pérez and J. M. Soler [Phys. Rev. Lett. 103, 096102 (2009)], which allows for a computationally fast implementation…
cond-mat.mtrl-sci2016
Rungs 1 to 4 of DFT Jacob's ladder: extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
Fabien Tran, Julia Stelzl, Peter Blaha
A large panel of old and recently proposed exchange-correlation functionals belonging to rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a…