That is to say a method or software for calculating the Buckingham potential parameters between two atoms such as Sr-Sr, Sr - Eu .... to use in the simulation of a matrix of glasses by molecular dynamics.
There is someone to help me with any suggestions or other choices for the calculation of these Buckingham potential parameters between two atoms.
Hi El Mahdi Bouabdalli ,
A reasonably simple program you can use to fit Buckingham pair-potentials is GULP (https://gulp.curtin.edu.au/gulp/overview.cfm) which is free to use if you have an academic email account.
Of course, if you do not have it already, you will need to generate / obtain training data in order to fit the potentials. That is, reference structures and their properties (energies, forces, stresses, lattice parameters, phonon frequencies etc) you attempt to reproduce using your model by minimising some objective function when adjusting the Buckingham potential parameters.
Most commonly people use density functional theory based techniques which are (mostly) empirical free to get consistent data. There are many programs to choose from and ultimately your choice should be steered by the materials you are investigating. CP2K (mixed gaussian and planewave basis), Openmx and Siesta (both using pseudo-atomic localised basis functions) are good 'free' DFT programs. CASTEP (planewave basis) is very good and freely available to academics. Your institution may also have bought licenses for VASP or Gaussian which are also popular. There are many others these are just a few!
I hope this helps and you have success with your future potential fitting!
Kind regards,
Jacob
The Buckingham interatomic potential is a simplification of the Lennard-Jones potential which describes the energy of two atoms that are not directly bonded as a function of the interatomic distance. The repulsion and attraction parameters (A,B,C) can be generally obtained by ab initio quantum simulators (like VASP, CASTEP, ESPRESSO, CP2K) or experimentally. You'd better use a combined Quantum mechanics/Molecular dynamics package, like C2PK, which is license free.
Refer to
1-F. Jensen, Introduction to Computational Chemistry, 2nd ed., Wiley, 2007,
2- https://www.cp2k.org/
Assalaoalikom El Mahdi Bouabdalli
I think that this paper is helpful for your question
Kind reguards
El Mahdi Bouabdalli
I am so sorry :) :) :) I forget the URL of the paper in the answer before
Here is it : Development of novel interatomic potentials for simulation of rutile TiO2 - ScienceDirect
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