Calculation of the first derivatives of Madelung constants with respect to cell lengths

2019-12-06T07:39:50Z (GMT) by H.D.B. Jenkins K.F. Pratt
Title of program: MADELUNG DERIVATIVES Catalogue Id: ACMO_v1_0 Nature of problem To calculate the Madelung constant and its derivatives with respect to the cell lengths for the input crystal structure, in a charge dependent and charge independent form. Versions of this program held in the CPC repository in Mendeley Data ACMO_v1_0; MADELUNG DERIVATIVES; 10.1016/0010-4655(78)90031-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)