Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules, Volume 134David A. Mazziotti Wiley, 2007/03/30 - 574 ページ An up-to-date account of this cutting-edge research in a consistent and understandable framework, of special interest to experts in other areas of electronic structure and/or quantum many-body theory. It will serve equally well as a self-contained guide to learning about reduced density matrices either through self-study or in a classroom as well as an invaluable resource for understanding the critical advancements in the field. |
目次
NREPRESENTABILITY | 3 |
VARIATIONAL TWOELECTRON REDUCEDDENSITYMATRIX THEORY | 21 |
THE LOWER BOUND METHOD FOR DENSITY MATRICES | 61 |
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2-positivity 2-RDM method A. J. Coleman ACSE Alcoba algorithm antisymmetric Application approximation atoms and molecules basis set BeH2 blocks calculations CASSCF CCSD computational contracted Schrödinger equation convergence convex set correlation energy corresponding coupled-cluster D. A. Mazziotti defined denotes density functional theory density matrix derived diagonal elements eigenvalues electron correlation entanglement excitation expectation value fermion formulation geminal ground-state energy Hartree-Fock Hermitian interaction iterative Kutzelnigg Lett linear many-body many-electron multireference N-electron N-particle N-representability N-representability conditions N-representability problem Nakatsuji obtained one-particle operators optimization p-RDM parameter particle particle-hole perturbation theory Phys positive semidefinite purification procedure Q-density Q-matrix Quantum Chem quantum chemistry R. M. Erdahl RDMs reconstruction reduced density matrices reduced Hamiltonian reduced-density-matrix representation Rosina satisfy SDP problem second-order semidefinite programming Slater determinant solution solving spin orbitals theorem tion two-body two-electron unitary Valdemoro variational wavefunction zero σσ