Improved embedding ab initio model potentials for embedded cluster calculations.

Abstract

An improvement in the method of production of embedding ab initio model potentials (AIMP) for embedded cluster calculations in ionic solids is proposed and applied to the oxides CeAlO(3), CeO(2), and UO(2). The improvement affects the calculation of one of the AIMP components, the Pauli repulsion operator, which prevents the cluster electrons from collapsing onto the occupied orbitals of the host in embedded cluster calculations and, so, their over occupancy. The linear constants involved in such operator are proposed to be obtained in embedded cluster calculations in the perfect host, with the requirement that local structures calculated with working embedded clusters of relatively small size agree with those calculated with reference embedded clusters of much larger size.

DOI: 10.1021/jp9030199

Cite this paper

@article{Pascual2009ImprovedEA, title={Improved embedding ab initio model potentials for embedded cluster calculations.}, author={Jos{\'e} Luis Pascual and No{\'e}mi Barros and Zoila Barandiar{\'a}n and Luis Seijo}, journal={The journal of physical chemistry. A}, year={2009}, volume={113 45}, pages={12454-60} }