Many-Electron Densities and Reduced Density MatricesJerzy Cioslowski Springer Science & Business Media, 30.09.2000 - 301 Seiten Science advances by leaps and bounds rather than linearly in time. I t is not uncommon for a new concept or approach to generate a lot of initial interest, only to enter a quiet period of years or decades and then suddenly reemerge as the focus of new exciting investigations. This is certainly the case of the reduced density matrices (a k a N-matrices or RDMs), whose promise of a great simplification of quantum-chemical approaches faded away when the prospects of formulating the auxil iary yet essential N-representability conditions turned quite bleak. How ever, even during the period that followed this initial disappointment, the 2-matrices and their one-particle counterparts have been ubiquitous in the formalisms of modern electronic structure theory, entering the correlated-level expressions for the first-order response properties, giv ing rise to natural spinorbitals employed in the configuration interaction method and in rigorous analysis of electronic wavefunctions, and al lowing direct calculations of ionization potentials through the extended Koopmans'theorem. The recent research of Nakatsuji, Valdemoro, and Mazziotti her alds a renaissance of the concept of RDlvls that promotes them from the role of interpretive tools and auxiliary quantities to that of central variables of new electron correlation formalisms. Thanks to the economy of information offered by RDMs, these formalisms surpass the conven tional approaches in conciseness and elegance of formulation. As such, they hold the promise of opening an entirely new chapter of quantum chemistry. |
Inhalt
I | 1 |
II | 7 |
III | 9 |
V | 15 |
VI | 16 |
VII | 19 |
VIII | 20 |
X | 22 |
LXXXIII | 146 |
LXXXIV | 149 |
LXXXV | 152 |
LXXXVII | 155 |
LXXXVIII | 156 |
LXXXIX | 158 |
XC | 159 |
XCI | 162 |
XI | 25 |
XII | 28 |
XIV | 30 |
XV | 31 |
XVI | 33 |
XVII | 36 |
XIX | 37 |
XX | 38 |
XXI | 39 |
XXII | 42 |
XXIII | 46 |
XXIV | 49 |
XXV | 52 |
XXVI | 54 |
XXVII | 55 |
XXVIII | 57 |
XXIX | 60 |
XXXI | 61 |
XXXII | 62 |
XXXIII | 63 |
XXXIV | 64 |
XXXV | 65 |
XXXVI | 66 |
XXXVIII | 67 |
XL | 70 |
XLI | 72 |
XLIII | 73 |
XLIV | 74 |
XLVI | 76 |
XLVII | 79 |
XLVIII | 80 |
L | 81 |
LI | 83 |
LII | 84 |
LIII | 85 |
LIV | 89 |
LV | 93 |
LVI | 94 |
LVII | 96 |
LVIII | 102 |
LIX | 107 |
LX | 109 |
LXI | 113 |
LXII | 114 |
LXIII | 117 |
LXIV | 119 |
LXV | 120 |
LXVI | 121 |
LXVII | 122 |
LXVIII | 123 |
LXIX | 125 |
LXX | 128 |
LXXI | 129 |
LXXII | 130 |
LXXIII | 132 |
LXXIV | 133 |
LXXV | 135 |
LXXVI | 136 |
LXXVII | 139 |
LXXVIII | 143 |
LXXX | 144 |
LXXXI | 145 |
XCII | 165 |
XCIII | 166 |
XCIV | 168 |
XCVI | 170 |
XCVIII | 171 |
XCIX | 172 |
CI | 173 |
CIII | 176 |
CV | 177 |
CVII | 178 |
CVIII | 179 |
CX | 183 |
CXI | 192 |
CXII | 197 |
CXIV | 200 |
CXVII | 203 |
CXIX | 204 |
CXXII | 205 |
CXXIII | 206 |
CXXV | 209 |
CXXVI | 211 |
CXXVIII | 214 |
CXXX | 218 |
CXXXI | 219 |
CXXXIII | 220 |
CXXXIV | 222 |
CXXXVI | 225 |
CXXXVII | 227 |
CXXXIX | 228 |
CXL | 231 |
CXLI | 232 |
CXLIII | 234 |
CXLIV | 236 |
CXLV | 237 |
CXLVII | 239 |
CXLVIII | 241 |
CLI | 243 |
CLV | 245 |
CLVI | 246 |
CLVII | 249 |
CLVIII | 251 |
CLIX | 253 |
CLX | 254 |
CLXII | 255 |
CLXIII | 264 |
CLXV | 267 |
CLXVI | 271 |
CLXVIII | 272 |
CLXIX | 277 |
CLXX | 280 |
CLXXI | 281 |
CLXXII | 282 |
CLXXIII | 283 |
CLXXIV | 287 |
CLXXV | 290 |
CLXXVI | 292 |
CLXXVII | 293 |
CLXXVIII | 294 |
296 | |
299 | |
Andere Ausgaben - Alle anzeigen
Many-Electron Densities and Reduced Density Matrices Jerzy Cioslowski Keine Leseprobe verfügbar - 2012 |
Many-Electron Densities and Reduced Density Matrices Jerzy Cioslowski Keine Leseprobe verfügbar - 2011 |
Häufige Begriffe und Wortgruppen
2-matrix A. J. Coleman antisymmetric approximation attractors cage point calculations Chem Chemistry Cioslowski coefficients configuration convex set correlation cage correlation energy corresponding Coulomb hole critical circle Density Functional Theory Density Matrices eigenvalues electron correlation electron-pair densities elements Erdahl exact exchange-correlation expectation value Fermi hole fermions given by Eq gradient ground ground-state Hamiltonian Hartree-Fock Hermitian interaction intracule and extracule intracule densities J. P. Perdew k-density Kohn-Sham Lett linear matrix Mazziotti method molecules momentum space N-representability N-representability conditions Nakatsuji natural orbital functional Neumann density obtained occupation numbers operator p₁(r pair density particle PE(R Phys pi(u potential pr(u preimage problem properties quantum R. J. Boyd radial RDMs reconstruction Reduced Density Matrices representation Rosina RTMs satisfies Schrödinger equation second-order Slater determinant solution spin spin-orbitals TCSE theorem tion two-electron two-particle V. H. Smith Valdemoro wave function Yasuda
Verweise auf dieses Buch
Electron Correlations and Materials Properties 2 A. Gonis,Nicholis Kioussis,Mikael Ciftan Eingeschränkte Leseprobe - 2003 |