Improved embedding ab initio model potentials for embedded cluster calculations.
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.
Pascual
José Luis
JL
Departamento de Química Física Aplicada, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
Barros
Noémi
N
Barandiarán
Zoila
Z
Seijo
Luis
L