71.15.m Methods of electronic structure calculations (see also 31.15.p Calculations and mathematical techniques in atomic and molecular physics)
 71.15.Ap Basis sets (LCAO, planewave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)
 71.15.Dx Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)

71.15.Mb Density functional theory, local density approximation, gradient and other corrections
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 71.15.Nc Total energy and cohesive energy calculations
 71.15.Pd Molecular dynamics calculations (CarParrinello) and other numerical simulations

71.15.Qe Excited states: methodology (see also 71.10.Li Excited states and pairing interactions in model systems)
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 71.15.Rf Relativistic effects [see also 31.30.J Relativistic and quantum electrodynamic (QED) effects in atoms, molecules, and ions]