Plane-wave electronic-structure calculations on a parallel supercomputer
- Semiconductor Physics Division, 1112, Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)
- Parallel Computational Science Division, 1421, Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)
We present a detailed description of the implementation on a parallel supercomputer (hypercube) of the first-order equation-of-motion solution to Schroedinger's equation, using plane-wave basis functions and [ital ab] [ital initio] separable pseudopotentials. By distributing the plane waves across the processors of the hypercube many of the computations can be performed in parallel, resulting in decreases in the overall computation time relative to conventional vector supercomputers. This partitioning also provides ample memory for large fast-Fourier-transform (FFT) meshes and the storage of plane-wave coefficients for many hundreds of energy bands. The usefulness of the parallel techniques is demonstrated by benchmark timings for both the FFT's and iterations of the self-consistent solution of Schroedinger's equation for different sized Si unit cells of up to 512 atoms.
- DOE Contract Number:
- AC04-76DP00789
- OSTI ID:
- 6830597
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Vol. 47:4; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
SILICON
ELECTRONIC STRUCTURE
HYPERCUBE COMPUTERS
SCHROEDINGER EQUATION
SUPERCOMPUTERS
COMPUTERS
DIFFERENTIAL EQUATIONS
DIGITAL COMPUTERS
ELEMENTS
EQUATIONS
PARTIAL DIFFERENTIAL EQUATIONS
SEMIMETALS
WAVE EQUATIONS
665000* - Physics of Condensed Matter- (1992-)
990200 - Mathematics & Computers