𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The Periodic Hartree-Fock Method and Its Implementation in the Crystal Code

✍ Scribed by R. Dovesi; R. Orlando; C. Roetti; C. Pisani; V.R. Saunders


Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
571 KB
Volume
217
Category
Article
ISSN
0370-1972

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


The calculation of static polarizabiliti
✍ Mauro Ferrero; Michel RΓ©rat; Roberto Orlando; Roberto Dovesi πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 148 KB

## Abstract The Coupled Perturbed Hartree–Fock (CPHF) scheme has been implemented in the CRYSTAL06 program, that uses a gaussian type basis set, for systems periodic in 1D (polymers), 2D (slabs), 3D (crystals) and, as a limiting case, 0D (molecules), which enables comparison with molecular codes. C

The calculation of the vibrational frequ
✍ F. Pascale; C. M. Zicovich-Wilson; F. LΓ³pez Gejo; B. Civalleri; R. Orlando; R. D πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 131 KB

The problem of numerical accuracy in the calculation of vibrational frequencies of crystalline compounds from the hessian matrix is discussed with reference to alpha-quartz (SiO(2)) as a case study and to the specific implementation in the CRYSTAL code. The Hessian matrix is obtained by numerical di

The Hartree-Fock and Generator Coordinat
✍ JoΓ£o da Providencia; Maria da ConceiΓ§Γ£o Ruivo; CΓ©lia A de Sousa πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 369 KB

Well known results of the strong coupling theory of the polaron are derived by simple variational methods (The Hartree-Fock and the Generator Coordinate Methods) based on coherent-state-wave-functions describing the electron surrounded by a phonon cloud.

Density functional LCAO calculation of p
✍ M. CausΓ ; A. Zupan πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 795 KB

Numerous density functional theory formulas proposed in the literature are used to compute the total electronic energy of solids, integrating a posteriori functionals of electronic density, obtained with the periodic linear combination of the atomic orbitals Hartree-Fock method. Formation energies,