A density fitting scheme for the fast evaluation of molecular electrostatic potential.

Zhang, Yingfeng; Zhao, Jian.

Zhang Y; Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Innovation Academy of Precision Measurement Science and Technology, Chinese Academy of Sciences, Wuhan, China.
Zhao J; University of Chinese Academy of Sciences, Beijing, China.

J Comput Chem ; 44(7): 806-813, 2023 Mar 15.

Article en En | MEDLINE | ID: mdl-36411980