DOE OSTI · code-51614
ExchCXX v0.1.0
Abstract
ExchCXX is a modern C++ library for the evaluation of exchange-correlation (XC) functionals required for density functional theory (DFT) calculations. In addition to providing high-level wrappers for the ubiquitous Libxc library for the CPU evaluation of XC functionals, ExchCXX also provides locally developed implementations of a small subset of XC functionals which may be evaluated either on the host (CPU) or device (GPU, FPGA, etc).
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Williams-Young, David. 2020-07-09. ExchCXX v0.1.0. https://doi.org/10.11578/dc.20210301.20
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