Design and application of the Meta-GGA and range-separated hybrid exchange-correlation functionals - Patra, Bikash; Samal, Prasanjit (Bhubaneswar: NISER, 2021)
Keywords: META-GGA; THOMAS - FERMI THEORY; HARTREE INTERACTION; SCHRODINGER EQUATION; DENSITY FUNCTIONAL THEORY (DFT); HARTREE - FOCK (HF) THEORY; EXCHANGE - CORRELATION FUNCTIONAL; BAND GAP OF SOLID - STATE SYSTEMS; HYDROGEN HOLE DENSITY; PAULI KINETIC ENERGY DENSITY