Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree–Fock

[Image: see text] 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. Thus, AD has great potential in quantum chem...

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Detalles Bibliográficos
Autores principales: Tamayo-Mendoza, Teresa, Kreisbeck, Christoph, Lindh, Roland, Aspuru-Guzik, Alán
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5968443/
https://www.ncbi.nlm.nih.gov/pubmed/29806002
http://dx.doi.org/10.1021/acscentsci.7b00586

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5968443/
https://www.ncbi.nlm.nih.gov/pubmed/29806002
http://dx.doi.org/10.1021/acscentsci.7b00586

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