Apr 30, 2018

NOMAD Publication from HU Berlin

Check out the latest NOMAD publication from the HUB team! A. Gulans, A. Kozhevnikov, and C. Draxl published 'Microhartree precision in density functional theory calculations' in Phys. Rev. B 97, 161105(R) (2018).

Posted by: kylie

Abstract: To address ultimate precision in density-functional-theory calculations we employ the fullpotential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its usage as a benchmark method. LAPW+lo and two completely unrelated numerical approaches, multiresolution analysis (MRA) and linear combination of atomic orbitals, yield total energies of atoms with a mean deviation of 0.9 µHa and 0.2 µHa, respectively. Spectacular agreement with the MRA is reached also for total and atomization energies of the G2-1 set consisting of 55 molecules. With the example of α-iron we demonstrate the capability of LAPW+lo of reaching µHa/atom precision also for periodic systems, which allows also for distinction between numerical precision and the accuracy of a given functional.

You can read the full open access article here.