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Parr R., Yang W. — Density-functional theory of atoms and molecules |
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Предметный указатель |
Thomas — Fermi — Dirac theory (model) (TFD), purely local model 123—127
Thomas — Fermi — Dirac — Weizsacker model (TFDW) 132—136
Thomas, L.H. 47 105 314
Time-dependent systems 208—212
Time-dependent systems, ensembles 210
Tnihlar, D.G. 310
Tomishima, Y 133 134 135 314 317
Tong, B.Y. 156 157 178 180 197 210 303 314
Transition state 166—168
Transition-metal dimers 179
Tsarev, Y.N. 220 306
Tschinke, V. 179 317
Turcel, E. 186 243 286
Uniform electron gas 49 106 121 154 174 177 190 196 211 219 271—275
Units, atomic 3
v-representability, electron density 53—54
v-representability, elimination of problem by constrained search 57—58
v-representability, ensemble 56
v-representability, in theory of linear response 211
v-representability, problem in Kohn-Sham theory 114 148 166
v-representability, pure-state 56
Vaidehi, N. 183 314
Valence state See atom in a molecule
Valone, S.M. 82 205 213 214 215 314 315
van der Eerden, J.R. 243 296
Van Dyke, J.P. 140 298
van Genechten, K. 235 305 315
Vanderbilt, D.H. 244 308
Variational principle, average of first m states 206—208
Variational principle, canonical ensemble 44—45 61—63
Variational principle, canonical-ensemble dft 63 82
Variational principle, density-functional theory 52 54 58 82 105 142 221
Variational principle, density-matrix-functional theory 213
Variational principle, excited state 205
Variational principle, finite-temperature Kohn — Sham theory 201
Variational principle, grand canonical ensemble 46 65 67
Variational principle, grand-canonical-ensemble dft 67 71
Variational principle, ground-state wave function 5—7
Variational principle, Hartree — Fock theory 39
Variational principle, multicomponent systems 215 216
Variational principle, Thomas — Fermi theory 50 105
Vashishta, P. 173 201 300
Vega, L.A. 233 286
Vek, A. 95 293
Vela, A. 94 95 294
Vibrational force constants 229. See bond charge model
Vignaie, G. 243 315
Vinayagan, S.C. 277 315
Virial theorem 17 114 221 222 230
| Volterra, V. 246 249 315
von Barth, U. 170 177 178 200 205 243 274 275 315 316
Voros, A. 128 132 295
Vosko, S.H. 154 178 179 180 197 199 200 275 288 292 301 315
Waldman, M. 220 315
Wang, J.S. Y. 136 315
Wang, P.S. C. 158 297
Wang, W.-R 14 117 136 140 306 313 315
Wang, Y.R. 197 315
Wave-vector analysis See exchange-correlation functional
Wedig, V. 197 312
Weinert, M. 243 315 316
Weinstein, H. 14 243 310 316
Weissbluth, M. 20 316
Weizsacker correction See kinetic energy functional gradient
Weizsacker, C.F. v. 172 316
West, C.G. 136 285
Weyl classical function 266
Whitehead, lvL A. 93 164 166 182 183 277 286 295 304 307 311 314
Widom, B. 67 217 311
Wigner distribution function 129 239—242 265—270.
Wigner, E.P. 265 267 270 298 316
Wilk, L. 154 178 180 186 199 275 315
Wilk, S.F. T. 160 293
Wilkens, J.W. 178 297
Williams, A.R. 243 272 275 306 316
Wilson, E.B., Jr. 17 316
Wilson, S. 14 316
Wimmer, E. 243 316
Winter, N.W. 220 311
Wood, C.P. 221 316
Wyatt, R.E. 16 292
Xray structure factors 243
Xu, B.-X. 208 209 316
Ying, S.C. 208 317
Yonei, K. 133 134 135 314 317
Yonezawa, T. 101 293
Yue, W. 197 198 309
Zangwill, A. 210 211 212 317
Zaparovanny, Y.I. 266 270 289
Zaremba, E. 210 243 313 314
Zeller, R. 244 290
Zhidomirov, G.M. 199 200 296
Zhou, Z. 98 302 317
Ziegler, T. 179 317
Zilles, B.A.I 15 310
Zorita, M.L. 138 317
Zumbach, G. 56 60 214 317
Zunger, A. 149 164 166 172 181 182 183 186 310
Zweig, G. 275 301
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