A new reciprocal space based method for treating long range interactions in ab initio and force-field based calculations for surfaces, wires, and clusters

Mark E. Tuckerman
Dept. of Chemistry and Courant Institute of Mathematical Sciences
New York University, New York, NY 10003

Peter Minary
Dept. of chemistry, New York University
New York, NY 10003

Glenn J. Martyna
Dept. of Chemistry, Indiana University
Bloomington, IN 47405

March 26, 2001

Abstract:

A new formalism designed to treat long range forces in calculations of surfaces, systems which are infinitely replicated in two spatial directions and have a finite extent in the third, wires, systems which are infinitely replicated in one spatial direction and have a finite extent in the other two, and clusters, systems which are finite in all three spatial directions, is presented. The new formalism is based in reciprocal space and, therefore, permits straightforward extension of plane-wave based density functional theory, Ewald summation, and smooth particle-mesh Ewald methods to handle systems with less than three-dimensional periodicity. The new method is very easily implemented and will be demonstrated to yield a numerically accurate and efficient algorithm for performing calculations on both model and realistic examples of systems with reduced periodicity.

• Introduction
• General formalism
  • Clusters
  • Surfaces
  • Wires
• Implementation in plane-wave based density functional theory calculations
• Implementation within the Ewald summation scheme
• Example systems and results
  • Cluster systems
    • Hartree and local pseudopotential energies: Model density
    • Electronic structure of neutral and charged atoms:
    • Electronic structure of neutral and charged molecules
  • Cluster Ewald summation: Two Point charges
  • Cluster Ewald summation: Sodium-ion Water clusters
  • Surface systems
  • Wire systems
• Conclusion
• References
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