Abstract

A method is presented for efficient calculation of the electrostatic potential due to the nuclei and the continuous electronic charge distribution in a crystal or a large molecule. Accuracy is under the control of a single tolerance parameter. The computational cost for the calculation of the static potential on the entire grid and for static energy evaluation scales asymptotically as O(N) with a favorable prefactor.

Full Text
Paper version not known

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.