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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2018
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| 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 |