becke three-parameter lee-yang-parr exchange-correlation functional
1Hybrid functional — A hybrid functional is an exchange correlation functional used in density functional theory (DFT) that incorporates a portion of exact exchange from Hartree Fock theory with exchange and correlation from other sources ( ab initio , such as LDA,… …
2Crystal (software) — For other uses, see Crystal (disambiguation). CRYSTAL is a quantum chemistry ab initio program, designed primarily for calculations on crystals (3 dimensions), slabs (2 dimensions) and polymers (1 dimension) using translational symmetry, but it… …
