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Prigogine I. (ed.), Rice S.A. (ed.) — New Methods in Computational Quantum Mechanics
Prigogine I. (ed.), Rice S.A. (ed.) — New Methods in Computational Quantum Mechanics



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Íàçâàíèå: New Methods in Computational Quantum Mechanics

Àâòîðû: Prigogine I. (ed.), Rice S.A. (ed.)

Àííîòàöèÿ:

Few of us can any longer keep up with the flood of scientific literature, even in specialized subfields. Any attempt to do more and be broadly educated with respect to a large domain of science has the appearance of tilting at windmills. Yet the synthesis of ideas drawn from different subjects into new, powerful, general concepts is as valuable as ever, and the desire to remain educated persists in all scientists. This series. Advances in Chemical Physics, is devoted to helping the reader obtain general information about a wide variety of topics in chemical physics, a field that we interpret very broadly. Our intent is to have experts present comprehensive analyses of subjects of interest and to encourage the expression of individual points of view. We hope that this approach to the presentation of an overview of a subject will both stimulate new research and serve as a personalized learning text for beginners in a field.


ßçûê: en

Ðóáðèêà: Ìåõàíèêà/

Ñòàòóñ ïðåäìåòíîãî óêàçàòåëÿ: Ãîòîâ óêàçàòåëü ñ íîìåðàìè ñòðàíèö

ed2k: ed2k stats

Ãîä èçäàíèÿ: 1996

Êîëè÷åñòâî ñòðàíèö: 817

Äîáàâëåíà â êàòàëîã: 10.02.2014

Îïåðàöèè: Ïîëîæèòü íà ïîëêó | Ñêîïèðîâàòü ññûëêó äëÿ ôîðóìà | Ñêîïèðîâàòü ID
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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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