Semiempirical methods

• NDDO-based methods
• Density functional tight-binding
• Other self-consistent charge tight-binding
• NRL tight-binding
• Other non-self-consistent charge tight-binding
• see also Random walk for mathematical methods

PAOFLOW - ab initio Hamiltonians from projections of electronic wavefunctions on AO bases (AFLOW, 2018)

P Dral, B Hourahine, S Grimme, Modern semiempirical electronic structure methods, JCP 160, 040401 (2024) – doi

J Rezac, P Hobza, Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods, JCTC 8, 141 (2012) – doi

A P Horsfield, A M Bratkovsky, Ab initio tight binding, JPC 12, R1 (2000)

C M Goringe, D R Bowler, E Hernandez, Tight-binding modelling of materials, RPP 60, 1447 (1997)

D W Bullett, The renaissance and quantitative development of the tight-binding method, Solid State Physics 35, 129 (1980)