Very large scale wavefunction orthogonalization in Density Functional Theory electronic structure calculations.

Constantine Bekas Alessandro Curioni Very large scale wavefunction orthogonalization in Density Functional Theory electronic structure calculations. 1057-1068 2010 181 Computer Physics Communications 6 http://dx.doi.org/10.1016/j.cpc.2010.02.013 db/journals/cphysics/cphysics181.html#BekasC10