30 citations · 96 across the 8 of their papers we have counts for
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physics.chem-ph2022★ 22 cited
Exact constraints and appropriate norms in machine learned exchange-correlation functionals
Kanun Pokharel, James W. Furness, Yi Yao +4
Machine learning techniques have received growing attention as an alternative strategy for developing general-purpose density functional approximations, augmenting the historically…
physics.comp-ph2022★ 17 cited
Nuclear-Electronic Orbital Approach to Quantization of Protons in Periodic Electronic Structure Calculations
Jianhang Xu, Ruiyi Zhou, Zhen Tao +4
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approxima…
physics.comp-ph2022★ 30 cited
Large scale quantum chemistry with Tensor Processing Units
Ryan Pederson, John Kozlowski, Ruyi Song +8
We demonstrate the use of Google's cloud-based Tensor Processing Units (TPUs) to accelerate and scale up conventional (cubic-scaling) density functional theory (DFT) calculations.…