Christoffel is a Python module for calculating wave velocities from elastic properties. This software is designed to determine direction-dependent acoustic phase and group velocities of a homogeneous material based on its stiffness tensor. It is a light-weight, highly customizable package with an emphasis on flexibility and ease of use: http://janjaeken.github.io/christoffel/
Jan Jaeken
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Published
2018
A new ab initio equation of state of hcp-Fe and its implication on the interior structure and mass-radius relations of rocky super-Earths , , Icarus , Volume 313, pages 61-78 , 2018 , IF: 3.456 , 26/68 [Q2] , [+]
2016
Solving the Christoffel equation: phase and group velocities , , Computer Physics Communications , 207, 445–451 , 2016 , IF: 3.635 , 1/53 [Q1] , [+]
2014
Quasi-1D physics in Metal-Organic Frameworks: MIL-47(V) from first principles , , Beilstein Journal of Nanotechnology , 5, 1738–1748 , 2014 , IF: 2.670 , 52/259 [Q1] , [+]
Ab initio based thermal property predictions at a low cost: An error analysis , , Physical Review B , 89, 014304 , 2014 , IF: 3.736 , 14/67, Q1 , [+]
Dissertations
(D2) , Ab initio prediction of material properties for the inner core of the planet Mercury , , Supervisor(s): Prof. Dr. Michel Waroquier, Prof. Dr. Stefaan Cottenier , 2012
2014
Invited talk
DFT vs. reality: the error budget , , International workshop on computational physics and materials science ("Total energy and force methods") , Lausanne, Switzerland , Thu, 09/01/2014 to Sat, 11/01/2014 2014
Checking the engines: quantitative error bar assessment for DFT-based property predictions , , E-MRS 2014 Spring Meeting , Lille, France , Mon, 26/05/2014 to Fri, 30/05/2014
2015
Predicting sound in planetary inner cores using quantum physics , , VSC user day , Antwerp, Belgium , Mon, 30/11/2015
Low dimensional physics in Metal-Organic Frameworks: a DFT study of breathing MIL-47 , , Belgian Physical Society Meeting 2015 , Liège, Belgium , Wed, 13/05/2015
2014
Ab initio prediction of acoustic anisotropy of Fe, Ni and FeNi in the Earth’s inner core , , Ab Initio Description of Iron and Steel 2014 , Ringberg, Germany , Sun, 26/10/2014 to Fri, 31/10/2014
Quasi-1D physics in breathing metal-organic frameworks , , DZA 2014 meeting , Ghent, Belgium , Tue, 07/10/2014
New quasi-1D materials: DFT-study of breathing metal-organic frameworks , , IAP P7/05 Annual meeting 2014 , Louvain-La-Neuve, Belgium , Fri, 19/09/2014
High-pressure equations of state for iron and the interior structure of super-Earths , , European Planetary Science Congress , Cascais, Portugal , Sun, 07/09/2014 to Fri, 12/09/2014
2013
Materials for Energy: The Role of Computational Materials Design , , (presenting author K. Lejaeghere), Colloquium Physics and the Energy Challenge , Brussels, Belgium , Sat, 20/04/2013
2012
Ab-initio prediction of thermoelastic properties of (exo-)planetary inner cores: working plan , , New insights on metals under extreme conditions , Paris, France , Thu, 13/12/2012 to Sat, 15/12/2012
Crystal structure prediction for iron as inner core material in the Earth and exoplanets , , 19th wien2k Workshop , Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012
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