He was also contributed in the development and benchmarking of exchange - correlation functionals in Kohn - Sham density - functional theory .
Becke contributed in the development of non-LCAO , grid - based numerical methodologies for molecular orbital calculations .
Becke was also contributed in the development and benchmarking of exchange - correlation functionals in Kohn - Sham density - functional theory .
Becke contributed in the development of non-LCAO , grid - based numerical methodologies for molecular orbital calculations .