Ontology highlight
ABSTRACT:
SUBMITTER: Tamayo-Mendoza T
PROVIDER: S-EPMC5968443 | biostudies-literature | 2018 May
REPOSITORIES: biostudies-literature
Tamayo-Mendoza Teresa T Kreisbeck Christoph C Lindh Roland R Aspuru-Guzik Alán A
ACS central science 20180509 5
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 chemistry, where gradients are omnipresent but also difficult to obtain, and researchers typically spend a considerable amount of time finding suitable analytical forms when implementing derivatives. Here, we demonstrate t ...[more]