Ontology highlight
ABSTRACT:
SUBMITTER: Su NQ
PROVIDER: S-EPMC5878006 | biostudies-literature | 2018 Mar
REPOSITORIES: biostudies-literature
Su Neil Qiang NQ Zhu Zhenyu Z Xu Xin X
Proceedings of the National Academy of Sciences of the United States of America 20180214 10
Recently, it was argued [Medvedev MG, et al. (2017) <i>Science</i> 355:49-52] that the development of density functional approximations (DFAs) is "straying from the path toward the exact functional." The exact functional should yield both exact energy and density for a system of interest; nevertheless, they found that many heavily fitted functionals for molecular energies actually lead to poor electron densities of atoms. They also observed a trend that, for the nonempirical and few-parameter fu ...[more]