4.7 Article

An efficient hybrid orbital representation for quantum Monte Carlo calculations

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JOURNAL OF CHEMICAL PHYSICS
卷 149, 期 8, 页码 -

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AMER INST PHYSICS
DOI: 10.1063/1.5037094

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  1. U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program
  2. 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
  3. Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program
  4. DOE Office of Science User Facility [DE-AC02-06CH11357]
  5. U.S. Department of Energy's National Nuclear Security Administration [DE-NA0003525]
  6. U.S. Department of Energy [DE-AC05-00OR22725]

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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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