CᴀʟᴄOPP: A Program for the Calculation of One-Particle Potentials

Abstract

In the one-particle potential (OPP) approach, every atom is treated as an individual Einstein oscillator subject to Boltzmann statistics in the classical limit. The effective OPP itself represents the potential energy as experienced by an atom at a certain position and allows assessing the viability and activation barriers of migration pathways. The OPP experienced by an atom displaced from its reference position can be calculated from a probability-density function (PDF) adequately describing it. Depending on the problem, CalcOPP allows calculating the effective OPP from a PDF sampled in 2D/3D by Jana2006, to reformat 2D PDF input, and to handle the associated uncertainty maps. CalcOPP can also process MEM-reconstructed scatterer densities sampled using Dysnomia—under certain additional conditions.

Dr. Dennis Wiedemann

Technical Consultant for Environmental Issues
Chemist · Crystallographer

I hold a doctorate in chemistry and provide advice concerning permits in German immission and water protection law.