ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


A call for systematic evaluation of first-principles calculated thermodynamic quantities

Date: 12.12.2014
Place: Seminar at KTH Royal Institute of Technology, Stockholm, Sweden

Suzana Fries

The easy use of DFT codes facilitated the creation of a huge amount of data that is relevant to thermodynamic modelling. However, the ways these data are produced can be very different in terms of precision. The accuracy of the method is also an item that should be discussed. In this lecture some proposal for very basic rules will be presented and the suggestion for the creation of a "club" that could design the standards will be made. The aim of that is to help assessors without experience in DFT to do more educated selections and to motivate researcher producing the data to search for quality and consistency.

Supporting information:

Fries_A call for systematic evaluation_Stockholm_KTH.pdf
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