𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Reduced Hamiltonians. I: Spin-adapted and spin-nonadapted reduced Hamiltonians

✍ Scribed by Josep Planelles; Pascual Viciano

Publisher
Springer
Year
1994
Tongue
English
Weight
816 KB
Volume
16
Category
Article
ISSN
0259-9791

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Relevant space within the spin-adapted r
Relevant space within the spin-adapted reduced Hamiltonian theory. I. Study of the BH molecule
✍ C. Valdemoro; M. P. De Lara-Castells; R. Bochicchio; E. PΓ©rez-Romero πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 175 KB πŸ‘ 2 views

The algorithm for evaluating the elements of the spin-adapted reduced ## Ε½ . Hamiltonian 2-SRH involves the whole basis set of molecular orbitals. However, under a specific condition, its eigenvectors are very sparse. These two properties lead us here to propose a projection of the 2-SRH matrix,

Traces of spin-adapted reduced density m
Traces of spin-adapted reduced density matrices
✍ E. PΓ©rez-Romero; L. M. Tel; C. Valdemoro πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 142 KB πŸ‘ 2 views

## Ε½ . The traces of the p-order reduced density matrices p-RDM split into independent Λ†2 Δ‰ontributions associated to the subsets of p-electron eigenstates of the S and S z operators. Here, we report the partial traces for the blocks of the low-order RDMs corresponding to pure spin states of an N-

Relevant space within the spin-adapted r
Relevant space within the spin-adapted reduced Hamiltonian theory. II. Study of the Ο€ cloud in benzene and naphthalene
✍ C. Valdemoro; M. P. De Lara-Castells; R. Bochicchio; E. PΓ©rez-Romero πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 180 KB πŸ‘ 2 views

The properties of the spin-adapted reduced Hamiltonian SRH matrices and of their eigenvectors permit in many cases a projection of the two-electron matrices, which amounts to an effective truncation of the basis at the stage of the calculations which are time and as memory consuming. Besides this ef

Full spin and spatial symmetry adapted t
Full spin and spatial symmetry adapted technique for correlated electronic hamiltonians: Application to an icosahedral cluster
✍ Shaon Sahoo; S. Ramasesha πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 430 KB

## Abstract One of the long standing problems in quantum chemistry had been the inability to exploit full spatial and spin symmetry of an electronic Hamiltonian belonging to a non‐Abelian point group. Here, we present a general technique which can utilize all the symmetries of an electronic (magnet