Shared Memory Parallelization of the Multiconfiguration Time‐Dependent Hartree Method
摘要：
The Heidelberg multiconfiguration time-dependent Hartree (MCTDH) code for propagation of wavepackets is parallelized using shared memory techniques. A parallelization scheme based on a scheduler–worker approach is introduced. The performance of the parallel code is evaluated by benchmark tests. Using the parallelized version of the MCTDH code, the infrared absorption spectrum of the protonated water dimer \\\\({m{H}}_5 {m{O}}_2^+\\\\) is simulated in full dimensionality (15D) in the spectral range 0–4,000 cm -1 . The middle spectral region, between 800 and 2,000 wavenumbers, is discussed and the couplings that shape this region of the spectrum are identified and explained, and the corresponding spectral lines are assigned.
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关键词：
shared memory parallelization multiconfiguration time‐dependent Hartree method (MCTDH) motivation
DOI：
10.1002/9783527627400.ch15
被引量：
年份：
2009
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