Linearized Augmented Plane Wave (LAPW) Method for Isolated Clusters and Molecules

  • Henry Krakauer
  • Michael J. Mehl


A linearized augmented plane wave (LAPW) method for isolated clusters or molecules is presented. This method avoids the use of a supercell geometry and is relatively easy to implement into an existing bulk LAPW computer code. As in the bulk LAPW method, the potential and charge density are represented by shape-unrestricted expansions, i.e. the potential and charge density are permitted to have full variation in all regions of space. Local density-functional-theory calculations have been performed for two test systems. Results obtained for a Cu atom are in excellent agreement with that of a standard atomic program. Calculations were also performed for the O2 molecule and are in excellent agreement with results obtained using standard molecular methods.


Versus Versus Versus Coulomb Potential Versus Versus Versus Versus Reciprocal Lattice Vector Interstitial Region 
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Copyright information

© Plenum Press, New York 1987

Authors and Affiliations

  • Henry Krakauer
    • 1
  • Michael J. Mehl
    • 2
  1. 1.Department of PhysicsCollege of William and MaryWilliamsburgUSA
  2. 2.Condensed Matter Physics BranchNaval Research LaboratoryUSA

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