期刊
JOURNAL OF CHEMICAL PHYSICS
卷 149, 期 8, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5037094
关键词
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资金
- U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program
- U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Center for Predictive Simulation of Functional Materials
- Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program
- DOE Office of Science User Facility [DE-AC02-06CH11357]
- U.S. Department of Energy's National Nuclear Security Administration [DE-NA0003525]
- U.S. Department of Energy [DE-AC05-00OR22725]
The scale and complexity of the quantum system to which real-space quantum Monte Carlo (QMC) can be applied in part depends on the representation and memory usage of the trial wavefunction. B-splines, the computationally most efficient basis set, can have memory requirements exceeding the capacity of a single computational node. This situation has traditionally forced a difficult choice of either using slow internode communication or a potentially less accurate but smaller basis set such as Gaussians. Here, we introduce a hybrid representation of the single particle orbitals that combine a localized atomic basis set around atomic cores and B-splines in the interstitial regions to reduce the memory usage while retaining the high speed of evaluation and either retaining or increasing overall accuracy. We present a benchmark calculation for NiO demonstrating a superior accuracy while using only one eighth of the memory required for conventional B-splines. The hybrid orbital representation therefore expands the overall range of systems that can be practically studied with QMC. Published by AIP Publishing.
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