4 citations · 5 across the 2 of their papers we have counts for
4 papers
Electronic and magnetic properties of a hexanuclear ferric wheel
H. Nieber, K. Doll, G. Zwicknagl
The electronic and magnetic properties of the hexanuclear ferric wheel [LiFe6(OCH3)12-(dbm)6]PF6 have been studied with all-electron Hartree-Fock and full-potential density functio…
Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions
K. Doll, R. Dovesi, R. Orlando
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of three-dimensional periodicity.…
Analytical Hartree-Fock gradients for periodic systems
K. Doll, V. R. Saunders, N. M. Harrison
We present the theory of analytical Hartree-Fock gradients for periodic systems as implemented in the code CRYSTAL. We demonstrate how derivatives of the integrals can be computed…
Metal to Insulator Transition in the 2-D Hubbard Model: A Slave Boson Approach
Raymond Fresard, Klaus Doll
We use the Kotliar-Ruckenstein slave boson technique to treat the strong correlation of the Hubbard model. In a first part we discuss the metal to insulator transition that is occu…