Efficient O ( N ) integration for all-electron electronic structure calculation using numeric basis functions
We consider the problem of developing O ( N ) scaling grid-based operations needed in many central operations when performing electronic structure calculations with numeric atom-centered orbitals as basis functions. We outline the overall formulation of localized algorithms, and specifically the cre...
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| Published in | Journal of computational physics Vol. 228; no. 22; pp. 8367 - 8379 |
|---|---|
| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
Kidlington
Elsevier Inc
01.12.2009
Elsevier |
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| Online Access | Get full text |
| ISSN | 0021-9991 1090-2716 |
| DOI | 10.1016/j.jcp.2009.08.008 |
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| Abstract | We consider the problem of developing
O
(
N
)
scaling grid-based operations needed in many central operations when performing electronic structure calculations with numeric atom-centered orbitals as basis functions. We outline the overall formulation of localized algorithms, and specifically the creation of localized grid batches. The choice of the grid partitioning scheme plays an important role in the performance and memory consumption of the grid-based operations. Three different top-down partitioning methods are investigated, and compared with formally more rigorous yet much more expensive bottom-up algorithms. We show that a conceptually simple top-down grid partitioning scheme achieves essentially the same efficiency as the more rigorous bottom-up approaches. |
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| AbstractList | We consider the problem of developing O(N) scaling grid-based operations needed in many central operations when performing electronic structure calculations with numeric atom-centered orbitals as basis functions. We outline the overall formulation of localized algorithms, and specifically the creation of localized grid batches. The choice of the grid partitioning scheme plays an important role in the performance and memory consumption of the grid-based operations. Three different top-down partitioning methods are investigated, and compared with formally more rigorous yet much more expensive bottom-up algorithms. We show that a conceptually simple top-down grid partitioning scheme achieves essentially the same efficiency as the more rigorous bottom-up approaches. We consider the problem of developing O ( N ) scaling grid-based operations needed in many central operations when performing electronic structure calculations with numeric atom-centered orbitals as basis functions. We outline the overall formulation of localized algorithms, and specifically the creation of localized grid batches. The choice of the grid partitioning scheme plays an important role in the performance and memory consumption of the grid-based operations. Three different top-down partitioning methods are investigated, and compared with formally more rigorous yet much more expensive bottom-up algorithms. We show that a conceptually simple top-down grid partitioning scheme achieves essentially the same efficiency as the more rigorous bottom-up approaches. |
| Author | Scheffler, M. Havu, P. Blum, V. Havu, V. |
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| Keywords | 71.15.Dx 02.60.Jh 71.15.Ap Density functional theory Spatial partitioning Electronic structure theory Atom-centered basis functions Numerical integration grid Numerical integration Calculation methods Algorithms Density functional method Calculation Performance |
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| Snippet | We consider the problem of developing
O
(
N
)
scaling grid-based operations needed in many central operations when performing electronic structure calculations... We consider the problem of developing O(N) scaling grid-based operations needed in many central operations when performing electronic structure calculations... |
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| SubjectTerms | ALGORITHMS Atom-centered basis functions Computational techniques DENSITY FUNCTIONAL METHOD Density functional theory ELECTRONIC STRUCTURE Electronic structure theory ELECTRONS Exact sciences and technology FUNCTIONS MATHEMATICAL METHODS AND COMPUTING Mathematical methods in physics Numerical integration grid Physics Spatial partitioning |
| Title | Efficient O ( N ) integration for all-electron electronic structure calculation using numeric basis functions |
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