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Real space calculations with any dimensionality: A new Laplacian for systems with general periodicity
 

Summary: Real space calculations with any dimensionality: A new
Laplacian for systems with general periodicity
Amir Natan, Ayelet Benjamini, Doron Naveh, and Leeor Kronik
Department of Materials and Interfaces, Weizmann Institute of Science,
Rehovoth 76100, Israel
Murilo L. Tiago, Scott P. Beckman, and James R. Chelikowsky
Center for Computational Materials, Institute for Computational Engineering and
Science, Departments of Physics and Chemical Engineering, University of Texas,
Austin, Texas 78712, USA
Abstract
We present a real-space method for electronic-structure calculations of systems
with general full or partial periodicity. The method is based on the self-consistent
solution of the Kohn-Sham equations, using first principles pseudopotentials, on a
uniform three-dimensional non-Cartesian grid. Its efficacy derives from the
introduction of a new generalized high-order finite-difference Laplacian that avoids
the numerical evaluation of mixed derivative terms and results in a simple yet
accurate finite difference operator. Our method is further extended to systems where
periodicity is enforced only along some directions (e.g., surfaces), by setting up the
correct electrostatic boundary conditions and by properly accounting for the ion-
electron and ion-ion interactions. Our method enjoys the main advantages of real-

  

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

 

Collections: Physics