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research article

Fast evaluation of spherical harmonics with sphericart

Bigi, Filippo  
•
Fraux, Guillaume  
•
Browning, Nicholas J.
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August 14, 2023
Journal Of Chemical Physics

Spherical harmonics provide a smooth, orthogonal, and symmetry-adapted basis to expand functions on a sphere, and they are used routinely in physical and theoretical chemistry as well as in different fields of science and technology, from geology and atmospheric sciences to signal processing and computer graphics. More recently, they have become a key component of rotationally equivariant models in geometric machine learning, including applications to atomic-scale modeling of molecules and materials. We present an elegant and efficient algorithm for the evaluation of the real-valued spherical harmonics. Our construction features many of the desirable properties of existing schemes and allows us to compute Cartesian derivatives in a numerically stable and computationally efficient manner. To facilitate usage, we implement this algorithm in sphericart, a fast C++ library that also provides C bindings, a Python API, and a PyTorch implementation that includes a GPU kernel.

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Type
research article
DOI
10.1063/5.0156307
Web of Science ID

WOS:001044514400019

Author(s)
Bigi, Filippo  
Fraux, Guillaume  
Browning, Nicholas J.
Ceriotti, Michele  
Date Issued

2023-08-14

Publisher

AIP Publishing

Published in
Journal Of Chemical Physics
Volume

159

Issue

6

Article Number

064802

Subjects

Chemistry, Physical

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Physics

•

rotation

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
August 28, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/200112
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