Peer-Reviewed Journal Details
Mandatory Fields
Tiana, D;Francisco, E;Blanco, MA;Pendas, AM
2009
July
The Journal of Physical Chemistry A
Using Pseudopotentials within the Interacting Quantum Atoms Approach
Validated
Optional Fields
RELATIVISTIC EFFECTIVE POTENTIALS ENERGY DECOMPOSITION SCHEME EFFECTIVE CORE POTENTIALS SPIN-ORBIT OPERATORS REAL-SPACE 2-ELECTRON INTEGRATIONS WAVE-FUNCTIONS MOLECULES BOND
113
7963
7971
A general strategy to extend the interacting quantum atoms (IQA) approach to pseudopotential or effective core potential electronic Structure calculations is presented. With the protocol proposed here, the scope of IQA thinking opens to chemical bonding problems in heavy-atom systems, as well as to larger molecules than those presently allowed by computational limitations. We show that, provided that interatomic surfaces are computed from core-reconstructed densities, reasonable results are obtained by integrating reduced density matrices built from the pseudowave functions. Comparison with all-electron results in a few test systems shows that exchange-correlation energies are better reproduced than Coulombic contributions, an effect which is traced to inadequate atomic populations and leakage of the core population into the Surrounding quantum atoms.
WASHINGTON
1089-5639
10.1021/jp901753p
Grant Details