## Abstract The Coupled Perturbed HartreeβFock (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 Periodic Hartree-Fock Method and Its Implementation in the Crystal Code
β 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
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π SIMILAR VOLUMES
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
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.
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,