15. Review on Simulation Models for Materials and Biomolecular Study and Design

We review Hartree-Fock (HF), post-HF (CI, MRCI, CC, MCSCF, CASSCF, MBPT, LMP2, CCSD(T)), semiempirical (Hückel, CNDO, INDO, NDDO, MNDO, AM1, OMx, PM7, RM1), density functional theory ((challenges, LDA, GGA, meta-GGA, hyper-GGA, hybrids, range separation, screened, fitting, adiabatic, local, fifth rung) functionals, random phase approximation, thermochemical data sets, prediction of geometries, reaction barriers and kinetics, hydrogen bonding, response functions, performance of DFA, van der Waals forces, frontier eigenvalues and band gaps, time-dependent DFT, vdW-DF, and new trends), basis sets, plane waves and pseudopotentials, projected augmented plane wave method, generalized plane waves, wavelets, discrete variable representations, augmented and mixed basis sets, Wannier functions and real-space grids, quantum Monte Carlo, ab initio molecular dynamics, quantum mechanics/molecular mechanics, coarse-graining, and multi-scaling. An overview of selected application areas including functional materials is also presented.