Real-space formulation of the electrostatic potential and total energy of solids
We develop expressions for the electrostatic potential and total energy of crystalline solids which are amenable to direct evaluation in real space. Unlike conventional reciprocal space formulations, no Fourier transforms or reciprocal lattice summations are required, and the formulation is well suited for large-scale, parallel computations. The need for reciprocal space expressions is eliminated by replacing long-range potentials by equivalent localized charge distributions and incorporating long-range interactions into boundary conditions on the unit cell. In so doing, a simplification of the conventional reciprocal space formalism is obtained. The equivalence of the real- and reciprocal space formalisms is demonstrated by direct comparison in self-consistent density-functional calculations.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 15015941
- Report Number(s):
- UCRL-JRNL-204145; TRN: US0501672
- Journal Information:
- Physical Review B, Vol. 71; Other Information: Publication date March 15, 2005; PDF-FILE: 10 ; SIZE: 0.3 MBYTES; PBD: 12 May 2004
- Country of Publication:
- United States
- Language:
- English
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