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Ïîèñê ïî óêàçàòåëÿì |
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Prigogine I. (ed.), Rice S.A. (ed.) — New Methods in Computational Quantum Mechanics |
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Ïðåäìåòíûé óêàçàòåëü |
Excitation energies, CASPT2/CASSCF techniques, linear conjugated polyenes 284—285
Excitation energies, CASPT2/CASSCF techniques, MCP interacting double bonds 265—266
Excitation energies, QMC techniques 22—23
Excitation energies, QMC techniques, extended systems 32—33
Extended adiabatic method, canonical transformations of system-bath coupling strength 121
Extended systems, QMC calculations 31—33
Eyring, H. 200(79) 204(79) 206(79) 217 393(19) 448
Fahy, S. 12(31) 14(31) 19(31 51) 26(73) 32(51) 36—37
Fain, B. 83(52) 132
Fano, U. 80(25) 82(25) 132 474(19) 646
Farantos, S.C. 390(1) 393(1) 426(1) 447
Farid, R.S. 101(87) 133
Farrar, J.M. 429(196) 453
Farrario, M. 207(110) 218
Farwig, R. 435(205) 437(205) 453
Fawcett, T.G. 280(134) 328
Feit, M.D. 78(2) 98(2) 131
Felke, P.M. 627(97—98) 648
Feller, D. 8(84) 37
Felts, A.K. 80(40) 85(40) 94(40) 97(40) 98(40) 104(40) 110(40) 111(40) 132
Fendley, P. 72(79) 76
Ferenczy, G.G. 732(155—156) 739(232—233) 754 756
Fermi resonances, algebraic models, geometric interpretation 637—638
Fermi resonances, algebraic models, one-dimensional algebraic models 566—574
Fermi resonances, algebraic models, three-dimensional algebraic models 598—601 615
Fermi — Dirac (F-D distribution), tight-binding molecular dynamics (TBMD) 665—666
Fermi, E. 567(52) 647
Fermionic sign problem, quantum Monte Carlo (QMC) 3
Fermionic sign problem, quantum Monte Carlo (QMC), exact methods for 23—26
Fermionic sign problem, quantum Monte Carlo (QMC), excited state energies 22—23
Fermionic sign problem, real-time QMC techniques 73
Ferric compounds, CASPT2/CASSCF techniques 320
Feshbach, H. 482(23) 646
Fetter, A.L. 146(57) 216
Feynman diagram, centroid density 146
Feynman — Hibbs quasiclassical theory see also "Hellmann — Feynman theorem"
Feynman — Hibbs quasiclassical theory, centroid density, renormalization of diagrams 147
Feynman, R.P. 9(22) 14(35) 35—36 40(1) 53(39) 74—75 136(1 23) 137(1—2) 138(1) 139(1—2 23) 141(1—2 23) 142(2) 143(23) 146(23) 147(1) 149(1) 150(1—2 23) 153(2) 157(1) 164(23) 181(1) 182(23) 186(23) 188(23) 190(1—2) 212(1 23) 213(23) 214—215
Field, M.J. 736(187) 737(224 227) 738(227 229) 739—740(227) 755—756
Figueirido, F.W. 80(42) 84(42) 86(42) 93(42) 128(42) 129(42) 132
Filatov, M.J. 725(127) 753
Filinov, V.S. 42(14) 74
Filtering function, real-time quantum Monte Carlo analysis 46—47
Finkele, U. 65(62) 76
Fiorentini, V. 18(49) 19(49) 36
First quantization technique, Lie algebra 473
First-order differential equations, minimum energy paths (MEPs) 400—401
First-order interacting (FOI) space, multiconfigurational second-order perturbation theory (CASPT2), intruder-state problem 237—244
First-order interacting (FOI) space, multiconfigurational second-order perturbation theory (CASPT2), overview 225—226
First-row atoms and ions, quantum Monte Carlo (QMC) calculations 27
First-row transition metals, electronic structure calculations 365—371
Fischer, S.F. 409(72) 449
Fisher, E.R. 367(51) 369(51) 385
Fisher, M.P.A. 48(34) 49(34) 68(71) 70(74) 75—76 114(107) 134
Five-atom molecules, limits of reaction paths and 432—433
Fixed-node (FNP) approximation, diffusion Monte Carlo (DMC) and 7
Fixed-node (FNP) approximation, Fermion sign problem and 23—24
Flad, J.H. 20(45) 36
Fleming, G. 80(37—38) 86(37—38) 89(38) 92(38) 93(38) 94(38) 101(38) 132
Fleming, G.R. 68(65 68) 76
Flynn, C.P. 70(76) 76
Fock matrix, multiconfigurational second-order perturbation theory (CASPT2) 226—232
Fock matrix, semiempirical molecular orbital theory 725—730
Fock space, Lie algebra 474 479
Fock, V. 474(18) 646
Fogarasi, G. 396(27) 448
Force calculations, tight-binding molecular dynamics (TBMD) 660—666
Force calculations, tight-binding molecular dynamics (TBMD), Car — Parrinello algorithm 664—665
Force calculations, tight-binding molecular dynamics (TBMD), electronic temperature 665—666
Force calculations, tight-binding molecular dynamics (TBMD), standard matrix diagonalization 662—663
Ford, G.P. 734(157—158) 736(207 210—21 1) 754—755
Foresman, J.B. 246(30) 325
Formaldehyde spectroscopy, multiconfigurational second-order perturbation theory (CASPT2) 258—263
Fostiropoulos, K. 714(66) 751
Foulkes, W.M.C. 18(48) 32(100) 36 38
Fourier transforms, centroid density, diagrammatic representation 144—146
Fourier transforms, centroid density, equilibrium properties 142
Fourier transforms, centroid density, operator averages 154—155
Fourier transforms, centroid density, renormalization of diagrams 152—153
Fourier transforms, centroid molecular dynamics (CMD), Kubo-transformed position correlation function 173—175
Fourier transforms, centroid molecular dynamics (CMD), position and velocity time correlation functions 175—176
Fourier transforms, phase-space centroid density 159—160
Fourier transforms, Redfield equation solutions, classical bath models 91—93
Fourier — Laplace transforms, Redfield relaxation tensor 84
Fournier, R. 371(58) 376(58) 386
Fowler, P.W. 678(88) 700
Fox, D.J. 341(16) 384
Fox, T. 736(212) 755
Franck — Condon principle, real-time QMC techniques, electron transfer (ET) reactions 60—64
Francois, J.P. 729—731(138) 753
Frank, A. 461(10) 513(10) 538(10 41) 645(109—112 114) 646—647 649
Franscisco, J.S. 430(198) 453
Free-particle, reference system, centroid density, diagrammatic representation 143
Free-particle, renormalization of diagrams 147—153
Freed, J.H. 83(51) 132
Freed, K.F. 719(99—100 102—103) 720(104 106—119) 721(103 108—110 112—119) 726(116—117) 752—753
Freeman, D.L. 42(15—16) 47(15) 74 136(19—20) 137—138(19) 142(19) 153(19) 155(19) 181—182(19) 208(19) 212(19) 215
Freiser, B.S. 354(30) 356(30) 385
Frenking, G. 371(60—61) 386
Friction kernels, Redfield equation 83—84
Friedman, R.S. 286—287(166) 329
Friesner, R. 78(2 5 9) 79(5 9 22) 80(36—40) 85(39—40) 86(37—39) 89(38) 92(38) 93(38) 94(38 40) 95(39) 96(74) 97(39—40) 98(2 39—40) 101(38—39) 104(40) 110(40) 111(40) 112(96) 128(118—119) 131—134
Frisch, M.J. 246(30) 325
Fu, C.L. 680(101) 701
Fuelscher, M.P. 222(5 11 13) 224(13) 227(13) 246(33) 247(5 13) 248(13) 249(43) 250(44) 252(33 44 46—47) 253(48) 256(11) 263(13 48) 268(79) 269(33 79) 276(13 46 116) 280—282(116) 283(13 116) 284(13 46 116) 285(151) 286(153) 325—326 328—329
Fukui, K. 398(38—39) 448
Fukunaga, T. 717(82—83 85) 752
Fullerene chemistry, semiempirical molecular orbital calculations 714—718
Fullerene chemistry, tight-binding molecular dynamics (TBMD), energy models 677—679
Fullerene chemistry, tight-binding molecular dynamics (TBMD), O(N) algorithms 692
Furlani, S. 574(67) 648
Fye, J.L. 717(93) 752
Gaeda, F.X. 24(67) 37
Gai, H. 80(43) 91(43) 93(43) 128(43) 132
Galasso, V. 258(74) 327
Galli, G. 671(55—58) 673(55) 674(55—56) 684(122) 685(122 130) 688(130—131) 689(130) 699 702
Gallicchio, E. 41(7) 74
Gao, J. 735(186) 736(186 188—194) 737(186 188—190) 738(186 188) 739(186) 755
Garg, A. 48(34) 49(34) 75 114(107) 134
Garrett, B.C. 173(63) 180(66) 206(63 96) 207(63 66 96) 216—217 393(15) 401(42 49) 408(42 49) 417(99 110 113—119) 418(124—125) 419(15 114—116 125 128—129 131 136 144—146 148) 420(114—115 132) 421(114—115) 422(110 124 154—155) 423(110 163 169) 427(113 183) 448 450—451
Gas-phase ion chromatography, semiempirical molecular orbital theory, fullerene chemistry 717—718
Gaskell, P.H. 676—677(65) 700
Gasteiger, J. 734(179) 754
Gaussian averages, centroid density, diagrammatic representation 144—146
Gaussian averages, centroid density, imaginary-time correlation functions 156—157
Gaussian averages, centroid density, operator averages 155
Gaussian averages, centroid density, renormalization of diagrams 147—153
Gaussian averages, centroid molecular dynamics (CMD), centroid force computation 188—190
Gaussian averages, centroid molecular dynamics (CMD), general correlation functions 198—201
Gaussian averages, centroid molecular dynamics (CMD), time correlation functions 177—180
Gaussian averages, phase-space centroid density 159—160
Gaussian envelope, stationary-phase Monte Carlo (SPMC) 46—47
Gaussian width matrix, centroid molecular dynamics (CMD) 186—190
Gaw, J.F. 390(4—6) 447
Gdanitz, R.J. 339(9) 384
Gedanken, A. 258(68) 326
Gehlen, J.N. 43(26) 59(26) 60(53) 61(26) 62(26) 65(63) 68(66) 75—76 91(65) 92(65) 104(65) 111(65) 129(65) 133 207(98—99 105) 217
Gelessus, A. 713(63) 751
Generalized gradient approximation (GGA), cluster calculations 30—31
Generalized gradient approximation (GGA), many-body wavefunction 3
Genetic algorithms, tight-binding molecular dynamics (TBMD), structural optimization with 689—693
Geometric calculations, algebraic models and 631—638
Geometric calculations, transition metal electronic structure 345—348
Geometric calculations, transition metal electronic structure, first-row transition metals 365—371
Gertner, B.J. 427(184) 452
Ghatlia, N.D. 101(83) 111(83) 133
Giachetti, R. 136(21—22) 139(21—22) 141(21—22) 143(21—22) 146(21—22) 150(21—22) 164(21—22) 182(21—22) 186(21—22) 188(21—22) 213(21—22) 212(21—22) 215
Giannozzi, P. 29(95) 38 684(126) 702
Gibbs — Bogoliubov variational principle, canonical transformation of system-bath coupling strength 116—117
Gibbs — Bogoliubov variational principle, centroid density, overview 139
| Gibbs — Bogoliubov variational principle, centroid density, renormalization of diagrams 150—153
Gibbs — Bogoliubov variational principle, centroid molecular dynamics (CMD) 190
Giesen, D.J. 734—735(166) 736(166 219—220) 754 756
Giessner-Prettre, C. 732(149) 753
Gijbels, R. 729—731(138) 753
Gilbert, R.G. 418(126) 424(170) 451—452
Gill, P.M.W. 29(97) 38 408(71) 449
Gillan, M.J. 42(15) 47(15) 60(52) 74 76 140—141(49) 161(49) 204(49) 207(112) 209(49) 213(49) 216 218
Gilmore, R. 604(82) 633(103 105) 648—649
Gingerich, K.A. 354(32) 382(103—104) 385 387
Glasser, N. 278(132) 328
Glasstone, S. 393(19) 448
Godbout, N. 371(58) 376(58) 386
Goddard, W.A.III. 372(87) 379(96) 387 734(181) 754
Goedecker, S. 684—685(128) 702
Goeppert-Meyer, M. 727(135) 753
Goldberg, D.E. 743(246) 756
Goldblum, A. 731(141) 753
Goldsmith, M. 648
Gonzalez, C. 396(30—32) 401(30—32) 430(198) 448 453
Gonzalez-Lafont 417(112) 419(112 150) 422(155) 423(112) 450—452 731—732(144—146) 753
Gonzalez-Luque, R. 268(93) 273(93) 327
Goodgame, M.M. 379(96) 387
Goodman, L. 258(69 71—73) 259(71 73) 260(73) 326—327
Goodwin, L. 654—655(21) 658(21) 679(21) 698
Gordon, M.S. 391 (11) 397(11) 401 408(42) 417(11 105) 419(11 147) 422(157) 423(157) 447—448 450—452
Gorini, V. 87(54) 98(54) 132
Goscinski, O. 255(53) 326
Gosh, S.K. 734(180) 754
Gotts, N.G. 717(91—92) 752
Goursot, A. 371(58) 376(58) 386
Grabert, H. 42(21) 53(40) 75
Grabowski, Z.R. 256—257(61) 326
Grace, L.I. 277(126) 328
Grader, F.E. 726(132) 753
Gradient extremal path, defined 407
Graham, R.L. 720(119) 753 747(257) 757
Gray, H.B. 101(86) 133 309(198) 310(198—199) 314(199) 316(205) 330
Gray, S.K. 412(76) 419(143) 420(143) 423(143) 449 451
Graybeal, J.D. 510(34) 647
Gready, J.E. 732—733(154) 754
Grebow, P.E. 280—282(136) 328
Green's function Monte Carlo (GFMC), atomic core treatment 15
Green's function Monte Carlo (GFMC), overview 2 4
Green's function Monte Carlo (GFMC), summary of 6 8—9
Green's function, Fermion sign problem and 24—25
Green's function, quantum Monte Carlo (QMC) calculations 26—27
Green's function, real-time quantum Monte Carlo analysis 45—46
Green, D.G. 747(255) 757
Green, D.V.S. 406(62) 427(62) 449
Grein, F. 258—259(63) 262(63) 326
Grev, R.S. 418(131—132) 420(132) 451
Griffin, C.J. 45(31) 75
Griffin, D.C. 349(21) 361(21) 385
Griffiths, J.H. 280(138) 328
Grimme, S. 710(53) 729(53) 751
Gritsenko, O.V. 725(127) 753
Grossman, J.C. 14(55) 20(55 58) 30—31(58) 36—37
Ground state properties, transition metal compound spectroscopy, CASSCF/CASPT2 studies 290—301
Ground-state dominance, real-time QMC 41
Group contraction, algebraic models, dynamical symmetries 467—468
Group theory, algebraic models 458—459
Group theory, algebraic models, Majorana symmetry adaptation 540—547
Gruen, D.M. 306(196) 330
Grumbach, M.P. 684—685(123) 702
Gruneisen parameters, tight-binding, molecular dynamics (TBMD) 667—669
Gschwind, R. 286(154) 329
GSP silicon model, tight-binding molecular dynamics 656—658
Gubernatis, J. 26(74) 37
Gubernatis, J.E. 41(6) 43(30) 44(30) 74—75 136(20) 215
Guersey, F. 483(25) 491(25) 645(25 117) 646 649
Guillemin, J.-C. 263(90) 327
Guinea, F. 69(70) 76
Guldberg, A. 78(2) 98(2) 131
Gunsteren, W.F. 736(196) 755
Guo, D. 258—259(71) 327
Gutsmiedl, P. 48(35) 75
Gyorffy, B.L. 26(76) 37
Hachey, M. 258—259(63) 262(63) 326
Haddon, R.C. 715(71 73) 717(73) 751
Haenggi, P. 42(21) 60(50) 75—76 79(12) 131 204(84) 206(84) 217
Haeser, M. 712(62) 751
Hakansson, R. 207—272(104) 274—275(104) 327
Hakim, A. 69(70) 76
Halgren, T.A. 706(18) 750
Hall, G.G. 255(52) 326
Halle, L.H. 354(28) 385
Halonen, L.O. 527(36) 536(36) 542(36) 647
Haluska, M. 677(94) 701
Hamann, D.R. 17(39) 26(73) 36—37 652(6) 698
Hamermesh, M. 468(17) 539(17) 646
Hamiltonian operators, algebraic models, molecular spectroscopy 457—458
Hamiltonian operators, algebraic models, molecular spectroscopy, benzene dimer case study 628—631
Hamiltonian operators, algebraic models, molecular spectroscopy, canonical transformation of system-bath coupling strength, effective bath coordinates (EBCs) 123—126
Hamiltonian operators, algebraic models, molecular spectroscopy, canonical transformation of system-bath coupling strength, small-polaron transformation 117—120
Hamiltonian operators, algebraic models, molecular spectroscopy, canonical transformation of system-bath coupling strength, spin-boson systems 113—115
Hamiltonian operators, algebraic models, molecular spectroscopy, canonical transformation of system-bath coupling strength, variational transformations 115—117
Hamiltonian operators, algebraic models, molecular spectroscopy, centroid molecular dynamics (CMD), direct path-integral approaches 183—186
Hamiltonian operators, algebraic models, molecular spectroscopy, computer routines 639—644
Hamiltonian operators, algebraic models, molecular spectroscopy, dynamical symmetries 463—468
Hamiltonian operators, algebraic models, molecular spectroscopy, geometric interpretation 631—638
Hamiltonian operators, algebraic models, molecular spectroscopy, Lie algebra 472—479
Hamiltonian operators, algebraic models, molecular spectroscopy, multiconfigurational second-order perturbation theory (CASPT2), basic components 223—226
Hamiltonian operators, algebraic models, molecular spectroscopy, multiconfigurational second-order perturbation theory (CASPT2), zeroth-order Hamilton 226—232
Hamiltonian operators, algebraic models, molecular spectroscopy, one-dimensional algebraic models, electromagnetic transition intensities 556—566
Hamiltonian operators, algebraic models, molecular spectroscopy, one-dimensional algebraic models, Fermi resonances, anharmonic couplings 568—574
Hamiltonian operators, algebraic models, molecular spectroscopy, one-dimensional algebraic models, mass scaling laws and symmetry reduction 555—556
Hamiltonian operators, algebraic models, molecular spectroscopy, one-dimensional algebraic models, multiple oscillators 534—552
Hamiltonian operators, algebraic models, molecular spectroscopy, one-dimensional algebraic models, overview 511—513
Hamiltonian operators, algebraic models, molecular spectroscopy, one-dimensional algebraic models, two oscillators, anharmonic coupling 514—531
Hamiltonian operators, algebraic models, molecular spectroscopy, one-dimensional algebraic models, vibrational spectroscopy, polyatomic molecules 550—552
Hamiltonian operators, algebraic models, molecular spectroscopy, quantum Monte Carlo (QMC), pseudo-Hamiltonian approach 18
Hamiltonian operators, algebraic models, molecular spectroscopy, Redfield equation, model 80—81
Hamiltonian operators, algebraic models, molecular spectroscopy, Redfield equation, solutions, DNA/metal complex long-range electron transfer 102—104
Hamiltonian operators, algebraic models, molecular spectroscopy, reduced density matrix theory 81—82
Hamiltonian operators, algebraic models, molecular spectroscopy, semiempirical molecular orbital theory, quantum mechanics/molecular mechanical hybrids 737—742
Hamiltonian operators, algebraic models, molecular spectroscopy, semiempirical molecular orbital theory, valence-shell Hamiltonians 719—722
Hamiltonian operators, algebraic models, molecular spectroscopy, three-dimensional algebraic models, bent triatomic molecules, rovibrator coupling 586—592
Hamiltonian operators, algebraic models, molecular spectroscopy, three-dimensional algebraic models, Fermi resonances, anharmonic couplings 598—601
Hamiltonian operators, algebraic models, molecular spectroscopy, three-dimensional algebraic models, linear triatomic molecules, rovibrator coupling 592—598
Hamiltonian operators, algebraic models, molecular spectroscopy, three-dimensional algebraic models, rotational spectroscopy 601—610
Hamiltonian operators, algebraic models, molecular spectroscopy, three-dimensional algebraic models, tetratomic molecules 619—625
Hamiltonian operators, algebraic models, molecular spectroscopy, three-dimensional algebraic models, triatomic molecules, rovibrator coupling 577—598
Hamiltonian operators, algebraic models, molecular spectroscopy, tight-binding molecular dynamics (TBMD), Car — Parrinello algorithm 665
Hamiltonian operators, algebraic models, molecular spectroscopy, tight-binding molecular dynamics (TBMD), early energy models 654—655
Hamiltonian operators, algebraic models, molecular spectroscopy, tight-binding molecular dynamics (TBMD), overview 653
Hamiltonian operators, algebraic models, molecular spectroscopy, tight-binding molecular dynamics (TBMD), standard matrix diagonalization 662—663
Hamiltonian operators, algebraic models, molecular spectroscopy, tight-binding molecular dynamics (TBMD), two-center approximation 693—695
Hamiltonian operators, algebraic models, molecular spectroscopy, U(2) algebraic model 484—494
Hamiltonian operators, algebraic models, molecular spectroscopy, U(4) algebraic model 496—511
Hamiltonian operators, algebraic models, molecular spectroscopy, vibron models of dynamical symmetry 480—511
Hammerich, A. 78(2) 98(2) 131
Hammill, W.H. 286(156) 329
Hammond, B.L. 4(10) 9(10) 15(36) 16(36—37) 19(54) 26(77) 35—37
Hancock, G.C. 418(124) 422(124 155) 451—452
Handy, N.C. 27(82) 37 390(5 8) 410(75) 411(75) 417(102) 420(102) 447 449—450 712(60) 745(254) 751 757
Hanlan, A.J.L. 316(205) 330
Hanson, D.K. 68(65) 76
Harding, L.B. 393(16) 448
Harget, A.J. 703(5) 713(5) 749
Hargittai, M. 305(193—194) 330
Harmonic force fields, semiempirical molecular orbital theory 745—747
Harmonic limits, U(2) algebraic model 489—490
Harmonic oscillators, algebraic models, molecular spectroscopy, dynamical symmetries 464—468
Harmonic oscillators, algebraic models, molecular spectroscopy, Lie algebra 472—479
Harmonic oscillators, algebraic models, molecular spectroscopy, U(2) algebraic model 487—494
Harmonic oscillators, condensed-phase system quantum dynamics 79
Harmonic oscillators, Redfield equation solutions 89—90
Harmonic theory see also "Anharmonic coupling"
Harmonic theory, centroid force computation 186—190
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