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A parallel algorithm for large scale electronic structure calculations
| Content Provider | Semantic Scholar |
|---|---|
| Author | Macleod, Donald J. |
| Copyright Year | 1988 |
| Abstract | The electronic structure problem is reviewed, and a selfconsistent ab initio nonlocal pseudopotential calculation for AlAs is performed to illustrate the state of the art in the pseudopotential method. Application of the method to more complex materials, such as technologically advanced hetero structures, will necessitate very large basis sets and hence elgenproblems whose solution may not be feasible using the Householder algorithm on serial computers. With this in mind, a recursive algorithm for solving the matrix, the Lanczos algorithm, is presented. In the electronic structure context (providing local pseudopotentials are employed), this algorithm can be made faster by Fourier transforming a matrix-vector multiplication (i.e. a Convolution) to a product of two vectors. This enhanced algorithm is especially advantageous when implemented on a parallel computer; this is demonstrated for the ICL DAP, a massively parallel array processor. Finally the DAP program is used to obtain non-self-consistent empirical bandstructures for (GaAs)(AlAs) superlattices with n=1,2,4. The results are encouraging, but a machine with substantially increased memory would be needed to achieve self-consistency and to provide the arithmetic precision needed for the Lanczos algorithm to function well. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://www.era.lib.ed.ac.uk/bitstream/handle/1842/17023/MacLeod1988_redux.pdf?isAllowed=y&sequence=1 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
