期刊
JOURNAL OF CHEMICAL PHYSICS
卷 147, 期 7, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4998421
关键词
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资金
- SNF Grant [PP00P2_133591]
- Hartmann Muller-Fonds on ETH-Research Grant [ETH-34 12-1]
- Platform for Advanced Scientific Computing in Switzerland (ANSWERS)
- EU FP7 DEEPEN project
- Swiss National Supercomputing Centre [s662]
- Swiss National Science Foundation (SNF) [PP00P2_133591] Funding Source: Swiss National Science Foundation (SNF)
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 Schrodinger 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. Published by AIP Publishing.
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