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Ab Initio Molecular Dynamics by Jürg Hutter, Dominik Marx

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kaolinite, 377

KCl, 58, 387

KDP crystal, 374

KH2PO4, 374

KOH, 383

Kohn–Sham

Bloch orbital, 87, 345

canonical equations, 70

canonical orbital, 70

coupled-perturbed, 223, 310

determinant, see determinant: Kohn–Sham

energy, 68

equations, 26, 70

exchange–correlation energy, 69, 71, 72

force, 70

non-interacting reference system, 69, 211, 212, 214, 218

orbital, 68, 87

orbital plane wave expansion, 87

potential, see potential: Kohn–Sham

TDDFT, see TDDFT

theory, 68

time-dependent theory, 71, 195, 209, 217, 218, 221

Lagrange multiplier, 202

SHAKE/RATTLE algorithm, 121, 125

constraint nonorthogonal orbital (CNO) method, 304, 305

gauge, 311

generalized orthogonality condition, 291, 293, 295, 298302, 304, 305

geometrical constraint, 124126

numerical accuracy, ...

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