Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions
Materials Science
2007-05-23 v1
Abstract
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. The code is based on Gaussian type orbitals, and the summation of the Coulomb energy is performed with the Ewald method. It is shown that a high accuracy of the cell gradient can be achieved.
Cite
@article{arxiv.cond-mat/0402666,
title = {Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions},
author = {K. Doll and R. Dovesi and R. Orlando},
journal= {arXiv preprint arXiv:cond-mat/0402666},
year = {2007}
}
Comments
to appear in Theoretical Chemistry Accounts