Efficient algorithms for large-scale quantum transport calculations.
| Autor: | Brück S; Integrated Systems Laboratory, ETH Zürich, 8092 Zürich, Switzerland., Calderara M; Integrated Systems Laboratory, ETH Zürich, 8092 Zürich, Switzerland., Bani-Hashemian MH; Integrated Systems Laboratory, ETH Zürich, 8092 Zürich, Switzerland., VandeVondele J; CSCS Future Systems, ETH Zürich, 8093 Zürich, Switzerland., Luisier M; Integrated Systems Laboratory, ETH Zürich, 8092 Zürich, Switzerland. |
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| Jazyk: | angličtina |
| Zdroj: | The Journal of chemical physics [J Chem Phys] 2017 Aug 21; Vol. 147 (7), pp. 074116. |
| DOI: | 10.1063/1.4998421 |
| Abstrakt: | Massively parallel algorithms are presented in this paper to reduce the computational burden associated with quantum transport simulations from first-principles. The power of modern hybrid computer architectures is harvested in order to determine the open boundary conditions that connect the simulation domain with its environment and to solve the resulting Schrödinger equation. While the former operation takes the form of an eigenvalue problem that is solved by a contour integration technique on the available central processing units (CPUs), the latter can be cast into a linear system of equations that is simultaneously processed by SplitSolve, a two-step algorithm, on general-purpose graphics processing units (GPUs). A significant decrease of the computational time by up to two orders of magnitude is obtained as compared to standard solution methods. |
| Databáze: | MEDLINE |
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