epub @ SUB HH

71.15.-m Methods of electronic structure calculations (see also 31.15.-p Calculations and mathematical techniques in atomic and molecular ( 0 Dok. )

• 71.15.Ap Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.) ( 0 Dok. )
• 71.15.Dx Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction) ( 0 Dok. )
• 71.15.Mb Density functional theory, local density approximation, gradient and ( 0 Dok. )
• 71.15.Nc Total energy and cohesive energy calculations ( 0 Dok. )
• 71.15.Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations ( 0 Dok. )
• 71.15.Qe Excited states: methodology (see also 71.10.Li Excited states and pairing interactions in model systems) ( 0 Dok. )
• 71.15.Rf Relativistic effects ( 0 Dok. )