Search Results for author: Roland Lindh

Found 1 papers, 1 papers with code

Automatic differentiation in quantum chemistry with an application to fully variational Hartree-Fock

1 code implementation22 Nov 2017 Teresa Tamayo-Mendoza, Christoph Kreisbeck, Roland Lindh, Alán Aspuru-Guzik

Automatic Differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions.

Chemical Physics

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