Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules, Volume 134David A. Mazziotti John Wiley & Sons, 2007/03/22 - 600 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. |
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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 Schro¨dinger 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 expectation value fermion formulation geminal ground-state energy Hartree–Fock Hermitian iterative Kutzelnigg Lett linear many-body matrix elements multireference N-electron N-particle N-representability N-representability conditions N-representability problem Nakatsuji obtained one-particle optimization p-RDM parameter particle particle–hole perturbation theory Phys positive semidefinite purification procedure Q-density Q-matrix Quantum Chem quantum chemistry Queen’s R. M. Erdahl RDMs reconstruction reduced density matrices reduced Hamiltonian reduced-density-matrix representation Rosina SDP problem second-order Section semidefinite programming Slater determinant Slater hull solution solving spin orbitals theorem tion two-body two-electron unitary Valdemoro variational wavefunction Yasuda zero