DOE OSTI · code-52032
GauXC v0.1.0
Abstract
GauXC is a modern, modular C++ library for the numerical exchange-correlation (XC) integration required for the Gaussian basis set discretization of Kohn-Sham density functional theory (DFT). The modular nature of GauXC allows for an extensible software design which enables performance portability on an array of CPU and GPU architectures.
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Williams-Young, David. 2020-09-21. GauXC v0.1.0. https://doi.org/10.11578/dc.20210303.5
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