论文信息 - FAST CALCULATION OF ELECTROSTATICS IN CRYSTALS AND LARGE MOLECULES

FAST CALCULATION OF ELECTROSTATICS IN CRYSTALS AND LARGE MOLECULES

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.

Bernard Delley | B. Delley

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