Papers by Paul R . C . Kent
Cornell University - arXiv, Jul 22, 2020
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Bulletin of the American Physical Society, 2017
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Bulletin of the American Physical Society, 2017
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Bulletin of the American Physical Society, 2017
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Bulletin of the American Physical Society, 2010
We investigated water dissociation dynamics on rutile (110) surface (titanium dioxide) and cassit... more We investigated water dissociation dynamics on rutile (110) surface (titanium dioxide) and cassiterite (110) surface (tin dioxide) using molecular dynamics simulation. We find that dissociation events occur around five times more frequently on cassiterite compared to rutile. The water on ...
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Physical Review B, 2019
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Physical Review Materials, 2018
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Microscopy and Microanalysis, 2017
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Journal of Chemical Theory and Computation, 2017
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Physical Review B, 2015
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The Journal of chemical physics, Jan 28, 2018
The scale and complexity of the quantum system to which real-space quantum Monte Carlo (QMC) can ... more 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 representat...
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Physical Review Research
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Bulletin of the American Physical Society, 2017
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Bulletin of the American Physical Society, 2020
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Bulletin of the American Physical Society, 2017
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Bulletin of the American Physical Society, 2017
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Papers by Paul R . C . Kent