The direct approach to gravitation and electrostatics method for periodic systems.
The direct approach to gravitation and electrostatics (DAGE) algorithm is an accurate, efficient, and flexible method for calculating electrostatic potentials. In this paper, we show that the algorithm can be easily extended to consider systems with many different kinds of periodicities, such as crystal lattices, surfaces, or wires. The accuracy and performance are nearly the same for periodic and aperiodic systems. The electrostatic potential for semiperiodic systems, namely defects in crystal lattices, can be obtained by combining periodic and aperiodic calculations. The method has been applied to an ionic model system mimicking NaCl, and to a corresponding covalent model system.
Losilla
S A
SA
Department of Chemistry, University of Helsinki, FIN-00014 Helsinki, Finland.
Sundholm
D
D
Jusélius
J
J