Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree–Fock
Teresa Tamayo-Mendoza,
Christoph Kreisbeck,
Roland Lindh,
Alán Aspuru-Guzik
Affiliations
Teresa Tamayo-Mendoza
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, United States
Christoph Kreisbeck
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, United States
Roland Lindh
Department of Chemistry-Ångström, The Theoretical Chemistry Programme, Uppsala Center for Computational Chemistry, UC3, Uppsala University, Uppsala, Sweden
Alán Aspuru-Guzik
Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, United States
