Accurate and efficient linear scaling DFT calculations with universal applicability

Stephan Mohr, Laura E. Ratcliff, Luigi Genovese, Damien Caliste, Paul Boulanger, Stefan Goedecker, Thierry Deutsch
2015 Physical Chemistry, Chemical Physics - PCCP  
Density functional theory calculations are computationally extremely expensive for systems containing many atoms due to their intrinsic cubic scaling.
doi:10.1039/c5cp00437c pmid:25958954 fatcat:bsuzrq6bprcihnsx343rlolaba