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Parr R., Yang W. — Density-functional theory of atoms and molecules

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Название: Density-functional theory of atoms and molecules

Авторы: Parr R., Yang W.

Аннотация:

This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.

Язык:

Рубрика: Физика/Квантовая механика/

Статус предметного указателя: Готов указатель с номерами страниц

ed2k: ed2k stats

Год издания: 1989

Количество страниц: 333

Добавлена в каталог: 25.09.2005

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Предметный указатель

$F(\rho)$ , Hohenberg — Kohn functional, bounds      60
$F(\rho)$ , Hohenberg — Kohn functional, constrained search definition      57 62 65 66 68 187
$F(\rho)$ , Hohenberg — Kohn functional, definition      52 54
$F(\rho)$ , Hohenberg — Kohn functional, differential of      89
$F(\rho)$ , Hohenberg — Kohn functional, Fock space      70
$F(\rho)$ , Hohenberg — Kohn functional, multicomponent systems      215 216
$F(\rho)$ , Hohenberg — Kohn functional, scaling behavior      237—238
$F(\rho)$ , Hohenberg — Kohn functional, spin-polarized generalization      171
$F(\rho)$ , Hohenberg — Kohn functional, subtleties in      60
$F(\rho)$ , Hohenberg — Kohn functional, universality of      53 60 63 66 68
definition      272
$X\alpha$ method (approximation)      154—156 281 284.
$X\alpha$ method (approximation), contrast with TFD method      156
$X\alpha$ method (approximation), effective potential in      154
$X\alpha$ method (approximation), Hartree — Fock — Slater equation      154
$X\alpha$ method (approximation), self-interaction corrected      183
$X\alpha$ method (approximation), spin-polarized      178
$\hbar$ , expansion      See phase-space distribution function
Absar, I.      14 313
Absolute hardness      See hardness
Acharya, P.K.      106 138 139 140 285 287 307
Acids and bases      98. See HSAB principle
Adams, W.H.      224 285
Adiabatic connection      186—189 194 203
Aicher, S.      118 305
Akai, H.      244 290
Alan, D.C.      244 308
Alder, B.J.      275 288
Allan, N.L.      136 285
Almbladh, C.-O.      152 153 285
Alonso, J.A.      138 191 233 285 286 317
Alpha parameter in $\mathrm{X}\alpha$ theory      154—155 183
Alpha parameter in $\mathrm{X}\alpha$ theory, recommended values for atoms      155
Alvarellos, J.E.      191 285
Amaldi, E.      181 292
Amaral, O.A. V.      199 285
Anderson, A.      230 308
Annihilation and creation operators      41 259—264
Antisymmetry principle      4 23 29
Arfken, G.      161 246 285
Aromaticity      98
Aryasetiawan, F.      152 285
Asbrink, L.      234 303
Ashby, N.      117 285
Ashcroft, N.W.      83 217 285 290
Atom in a molecule      90 221—224
Atom in a molecule, Bader definition      222 224
Atom in a molecule, density-functional definition      222—223
Atom in a molecule, density-matrix model      224
Atom in a molecule, in HSAB principle      225
Atom in a molecule, need for the construct      221—222
Atom in a molecule, promotion energy of      223—224
Atom in a molecule, valence state of      222 223—224
Atom in a molecule, wave-function viewpoint      222 224
Atomic charges      92 235—236
Atomic radius      95
Atoms and molecules, long-range interactions among      210. See Gordon-Kim method
Atoms, electronegativities and hardnesses of      277
Averill, F.W.      239 285
Avery, J.      281 290
Bader, R.F. W.      14 138 140 200 222 286 288 314
Baird, N.C.      93 286
Balazs, N.L.      114 115 265 286
Balbds, L.C.      138 233 286 294 317
Balduz, J.L., Jr.      70 75 224 309
Baltin, R.      138 140 244 286
Bamzai, A.S.      281
Band gap      86 96
Baroni, S.      186 212 243 286
Bartel, J.      118 305
Bartolotti, L.J.      84 85 93 124 126 127 138 139 140 149 166 167 208 212 240 285 286 287 307 308
Basis functions or set      12
Basis functions or set, continuous      22
Baskes, M.I.      243 287
Becke, A.D.      179 198 200 287 317
Bederson, B.      210 305
Berk, A.      115 135 287 308
Berkowitz, M.      102 104 119 125 227 239 241 243 287 294
Bernholc, J.      179 287
Berrios-Pagan, I.      239 314
Bertoni, C.M.      200 307
Bhaduri, R.K.      128 299
Binding energy, from charge transfer      91—92 93 225 226
Blaizot, J.-P.      35 71 77 203 259 263 287
Bloch equation      269
Blugel, S.      244 290
Boehme, R.F.      243 305
Bogdanovic, R.      183 295
Bohnen, K.-P      191 311
Boltzmann density matrix      269
Bond distance, relation to electronegativity and softness      232
Bond electronegativity      233—234
Bond hardness      233
Bond-charge model      229—234
Bond-charge model, as density-functional model      235
Bond-charge model, bond-charge values      230—231
Bond-charge model, derealization length in      230
Bond-charge model, electronegativities in      230—234
Bond-charge model, for diatomic force constants      229
Bond-charge model, hardness and softness in      232—234
Borkman, R.F.      229 231 236 287
Born — Oppenheimer approximation      3 217
Boson systems      205 216
Boyd, R.J.      95 287
Bra, ket notation      20—24
Brack, M.      118 128 204 287 299 305
Brown, J.E.      229 230 236 288 308
Brual, G., Jr.      221 288
Brueckner, K.A.      12 274 294 313
Buff, F.P.      67 313
Bylander, D.M.      86 179 302 312
Calder, G.V.      229 288
Callaway, J.      170 204 281 288 299 311
canonical ensemble      27 44 269
Canonical ensemble, Helmholtz free energy in      45 61
Canonical ensemble, partition function in      45
Canonical ensemble, zero-temperature limit      81—84
Capitani, J.F.      205 217 244 288 306 315
Car, R.      244 288 292
Carr, W.J., Jr.      274 288
Carroll, M.T.      200 288
Catalysis, local softness and      102
Cations, electronegativity and hardness of      278
Cedillo, A.      141 288
Ceperley, D.M.      275 288
Chac6n, E.      191 285
Chakrovorty, S.J.      244 293
Chandler, D.      217 288 291
Charge transfer, driven by chemical potential difference      91 224 225—226
Charge transfer, energy associated with      91
Charge-current conservation      209
Chattaraj, P.K.      138 140 288 290 297
Chayes, J.T.      54 69 288
Chayes, L.      54 69 288
Chemical binding      218 222 229. HSAB
Chemical binding in Kohn — Sham theory      218
chemical potential      70—86. See electonegativity electronegativity
Chemical potential derivatives      87—104. See hardness Fukui
Chemical potential, analogy with classical quantity      91 214 239
Chemical potential, as electronegativity      74—75 88 92 276
Chemical potential, canonical ensemble      83—84
Chemical potential, classical systems      67
Chemical potential, differential expression for      88
Chemical potential, from numerical interpolation      84 89
Chemical potential, grand canonical ensemble      45
Chemical potential, in bond-charge model      232
Chemical potential, in density-functional theory      52 142
Chemical potential, in density-matrix-functional theory      213—214
Chemical potential, in grand-canonical ensemble dft      64 66 70—74
Chemical potential, in TFDW model      113

Chemical potential, in Thomas — Fermi theory      48 110
Chemical potential, in Thomas — Fermi — Dirac theory      109 110
Chemical potential, of atoms in a molecule      223
Chemical potential, pure state      81—83
Chemical potential, role in HSAB principle      225—228
Chemisorption      243
Chen, M.-B.      11 308
Chen, Z.      116 288
Chopra, M.      138 298
Choquet-Bruhat, Y.      252 288
Cioslowski, J.      56 60 116 163 289
Classical approximation for Wigner distribution      130 269—270
Classical systems      66 217
Clayton, M.M.      224 285
Clementi, E.      126 134 137 289
Closed-shell atoms, interaction energy      157
Closure relation      22 23
Clugston, M.J.      220 289
Cohen, J.S.      220 289
Cohen, L.      32 199 243 266 270 289
Coleman, J.      31 32 41 43 289
Colle, R.      199 289
Compton profiles      241—242
Configuration interaction      14
Connolly, J.W. D.      156 178 281 289
Constrained search      57 59 62 65 68 70 82 150 164 171 172 187 205 207 208 213 214 215 216 237
Convex (concave) functions and functionals      62 255—258
Convex (concave) functions and functionals, Jensen's inequality for      256 257
Convex set      32 43
Convex set, extreme element of      43
Cook, K.      156 289
Cooper, D.L.      136 285
Correlation (energy)      11 13—14 40 106 176 177—178 183 199
Correlation hole      190
Correlation potential      154 184—185
Correlation-energy functional      177 185 186 190
Correlation-energy functional, Colle — Salvetti formula      199
Correlation-energy functional, diatomic molecules      185
Correlation-energy functional, in Gordon — Kim method      219
Correlation-energy functional, local spin-density approximation for      178 185
Correlation-energy functional, LSD calculation of, for atoms      183 185
Correlation-energy functional, need for improved approximations for      244
Correlation-energy functional, random phase approximation      275
Correlation-energy functional, scaling behavior      239
Correlation-energy functional, uniform electron gas      177 274—275
Cortona, P.      183 289
Coulson, C.A.      97 289
Courant, R.      246 252 254 290
Covalent radius      93
Craig, D.P.      13 308
Crystal structure prediction by dft      235
Csavinsky, P.      116 290
Cummins, P.L.      140 290
Current vector      209
Curtin, W.A.      217 290
Cusp condition      See electron density density first
Dahl, J.P.      281 290
Dalgarno, A.      210 290
Das, G.P.      244 290
Datta, D.      98 290
Davidson, E.R.      14 28 35 72 281 290 310
Deb, B, M.      17 138 139 140 208 212 243 244 281 282 288 290 294 297 304
Dederichs, P.H.      244 290
Delley, G.      179 290
density      See electron density
Density matrix      25 281
Density matrix, and Wigner distribution function      265
Density matrix, first order      28 30.
Density matrix, first order, cusp conditions on      35
Density matrix, first order, for single determinant      35—36
Density matrix, first order, for uniform electron gas      107
Density matrix, first order, Gaussian approximation      120 122
Density matrix, first order, in terms of field operators      42
Density matrix, first order, in terms of local potential      130 159
Density matrix, first order, normalization condition      28 118
Density matrix, first order, path-integral representation      161
Density matrix, first order, spinless      32
Density matrix, for single determinant      36
Density matrix, pth-order      28 30
Density matrix, reduced      27—32
Density matrix, second-order      28 194
Density matrix, second-order, cusp conditions on      35
Density matrix, second-order, for single determinant      36 39
Density matrix, second-order, in terms of field operators      42
Density matrix, second-order, normalization condition      28
Density matrix, second-order, spinless      33
Density matrix, second-quantized representation      263—264
Density matrix, spinless      32—35
Density of states      48 108
Density of states as related to softness      102
Density operator      24—27
Density operator, and Weyl classical function      266—267
Density operator, and Wigner distribution function      265
Density operator, commutator with Hamiltonian      27
Density operator, determined by density for ground state      63 65
Density operator, ensemble      25 26 27 44 202
Density operator, first order      29 36
Density operator, first order, eigenfunctions and eigenvalues      29
Density operator, first order, idempotency condition      36—37
Density operator, first order, positive semidefinite      29
Density operator, Fock-space      45 64
Density operator, idempotent, for pure state      26
Density operator, second-order      29
Density operator, second-order, eigenfunctions and eigenvalues      29
Density operator, second-order, positive semidefinite      29
Density operator, time-dependent      27
Density-density response      210
Density-functional theory (dft)      47—69 281—284.
Density-functional theory (dft), and hydrodynamics      244
Density-functional theory (dft), and molecular dynamics      244
Density-functional theory (dft), canonical ensemble      60—64
Density-functional theory (dft), classical systems      66—69 217
Density-functional theory (dft), connection with stochastic mechanics      244
Density-functional theory (dft), for boson systems      205
Density-functional theory (dft), for constrained systems      244
Density-functional theory (dft), formulation using scaling transformations      244
Density-functional theory (dft), fundamental differential expression      87
Density-functional theory (dft), grand canonical ensemble      64—66
Density-functional theory (dft), ground state      51—60
Density-functional theory (dft), inequalities      244
Density-functional theory (dft), momentum-space      244
Density-functional theory (dft), spin-polarized      157
Density-functional theory (dft), stability conditions in      244
Density-functional theory (dft), transcription into local thermodynamics      239—243
Density-matrix-functional theory      213—215
Density-matrix-functional theory, derivation by constrained search      213
Density-matrix-functional theory, for atoms in molecules      224
Density-matrix-functional theory, in natural orbital representation      214
DePristo, A.E.      138 141 198 290 300
Dewitt-Morette, C.      252 288
Dhar, S.      179 208 291
Dhara, A.K.      209 243 291 294
Dharma-wardana, M.W. C.      204 212 291 296 310
Dillard-Bleick, M.      252 288
Ding, K.      217 291
Dinur, U.      138 312
Dipole moment      91 93
Dirac, P.A. M.      20 105 108 291
Dispersion forces      219 220
DonneUy, R.A.      74 213 214 222 291 308
Dreizler, R.M.      133 135 136 140 141 208 210 243 282 291 296 300 313
Dunlap, B.I.      179 291
Ebner, C.      66 291
Edmiston, C.      11 291
Electrochemistry      243
Electron affinity      74 166 224 243 276
Electron density      14—16 33 281
Electron density, approximation in terms of local potential      131
Electron density, as variable in semiempirical dft      234
Electron density, atomic, calculated by various methods      135

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