Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] acmo_v1_0.gz(14 Kbytes)|
|Manuscript Title: Calculation of the first derivatives of Madelung constants with respect to cell lengths.|
|Authors: H.D.B. Jenkins, K.F. Pratt|
|Program title: MADELUNG DERIVATIVES|
|Catalogue identifier: ACMO_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 13(1977)341|
|Programming language: Fortran.|
|Computer: B 6700.|
|Operating system: MASTER CONTROL PROGRAM.|
|RAM: 6K words|
|Word size: 48|
|Keywords: Solid state physics, Madelung constant, Madelung derivative, Bertaut method, Fourier transform, Complex ion, Self energy, Crystal structure.|
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.
The Madelung constant is calulated by the use of the Bertaut approach. This is differentiated term by term to obtain the derivatives with respect to the cell lengths. Complex ions can be treated as entities having fixed geometry and if this is done their self energy may be calculated.
The cut-off radius of the charge-density function must be chosen as cell length independent. If a Gaussian charge-density function is used and an overlap correction is required then derivatives will not be calculated.
For sodium nitrite (NaNO2) with convergence to six decimal places -1000 s.
|Disclaimer | ScienceDirect | CPC Journal | CPC | QUB|