Dr. ir. Kurt Lejaeghere

Postdoc (EA17)
+32 (0)9 264 65 60
Technologiepark 903, 9052 Zwijnaarde
Office n°028

Research interests 

  • Solid-state density-functional theory
  • Screening studies and data mining
  • Validation and verification of computational methods
  • Materials for fusion reactors
  • Bulk metallic glasses
  • Embedding of impurities in metal host lattices

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First author of "Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals". Please visit http://molmod.ugent.be/DeltaCodesDFT/ for more information.

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Nature Materials has dedicated its column 'Material Witness' to our article about the minimum win fraction as a post-Pareto search criterion.

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Ir. Kurt Lejaeghere has received the 14th FEA PhD Symposium Best Poster Award presented by Atlas Copco (2013) for the poster "A high-throughput approach to computational materials design: tungsten alloys for nuclear fusion reactors" (authors K. Lejaeghere, S. Cottenier and V. Van Speybroeck).

Ir. Kurt Lejaeghere has received a Umicore Award 2010 for his master thesis "Modellering van de mengingsenthalpie voor de ontwikkeling van nieuwe 'bulk metallic glasses' (BMG)" supervised by Prof. Dr. ir. Veronique Van Speybroeck and Dr. Stefaan Cottenier at the Center for Molecular Modeling.

Ir. Kurt Lejaeghere has received the ArcelorMittal prize 2009-2010 for his master thesis, titled "Modellering van de mengingsenthalpie voor de ontwikkeling van nieuwe 'bulk metallic glasses' (BMG)" supervised by Prof. Dr. ir. Veronique Van Speybroeck and Dr. Stefaan Cottenier at the Center for Molecular Modeling.

On the 3rd of July 2010 ir. Kurt Lejaeghere has been rewarded with the Boulvin-Van Engelen prize by AIG for his excellent student career so far.

A1 publications

Submitted / In revision / In press

Quasi-1D physics in Metal-Organic Frameworks: MIL-47(V) from first principles, D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, K. Lejaeghere, V. Van Speybroeck, Beilstein Journal of Nanotechnology, In press, 2014, IF:2.326, 57/251 [Q1]

2014

Ab initio based thermal property predictions at a low cost: An error analysis, K. Lejaeghere, J. Jaeken, V. Van Speybroeck, S. Cottenier, Physical Review B, 89, 014304, 2014, IF: 3.664, 14/67, Q1
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals, K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier, Critical Reviews in Solid State and Materials Sciences, 39 (1), 1-24, 2014, IF: 2.714, 50/251 [Q1]

2013

Ranking the stars: A refined Pareto approach to computational materials design, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, Physical Review Letters, 111 (7), 075501, 2013, IF: 7.728, 6/77 [Q1]

2011

Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: The Fe-Mo system, K. Lejaeghere, S. Cottenier, S. Claessens, M. Waroquier, V. Van Speybroeck, Physical Review B, 83, 184201, 2011, IF: 3.691 , 13/69 [Q1]

A2 publications

P1 publications

Invited talks

2014

Ab initio modeling for the design of TCO’s: structural properties, K. Rijpstra, K. Lejaeghere, M. Waroquier, V. Van Speybroeck, S. Cottenier, The future of transparent conducting oxides, Hasselt, Belgium, Tue, 26/08/2014
How to validate pseudopotentials? Methods of comparison, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, (presenting author: K. Lejaeghere), CFCAM workshop 'Pseudopotentials and PAW atomic data: beyond a "black art"?', Paris, France, Tue, 28/01/2014 to Wed, 29/01/2014
The Delta parameter: which precision has a meaning on physical results?, S. Cottenier, K. Lejaeghere, V. Van Speybroeck, (presenting author: S. Cottenier), Pseudopotentials and PAW atomic data: beyond a "black art"?, Paris, France, Tue, 28/01/2014 to Wed, 29/01/2014
DFT vs. reality: the error budget, S. Cottenier, K. Lejaeghere, J. Jaeken, V. Van Speybroeck, International workshop on computational physics and materials science ("Total energy and force methods"), Lausanne, Switzerland, Thu, 09/01/2014 to Sat, 11/01/2014

2013

DFT-based Thermal Properties: Three Levels of Error Management, K. Lejaeghere, Workshop on Uncertainty Quantification in Materials Modeling, Minneapolis, MN, USA, Mon, 16/12/2013 to Tue, 17/12/2013
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy, K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier, (presenting author K. Lejaeghere), NIST Workshop on Atomistic Simulations for Industrial Needs, Gaithersburg, MD, USA, Tue, 13/08/2013 to Wed, 14/08/2013
Inverse Materials Design for Tungsten Alloys, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, (presenting author S. Cottenier) International Workshop on High-throughput Materials Development, Ghent, Belgium, Tue, 11/06/2013 to Wed, 12/06/2013

2012

Finding candidate materials for the first wall of fusion reactors by an inverse strategy, K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck, (presenting author S. Cottenier) MRS Fall Meeting, Boston, USA, Sun, 25/11/2012 to Fri, 30/11/2012
Error bars for solid-state density-functional theory predictions, K. Lejaeghere, G. Van Oost, V. Van Speybroeck, S. Cottenier, (presenting author S. Cottenier), 17th ETSF Workshop on Electronic Excitations, Coimbra, Portugal, Mon, 01/10/2012 to Fri, 05/10/2012
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy, K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier, (presenting author K. Lejaeghere), CECAM Workshop on Validation and Verification in Electronic-Structure calculations: state of the art and perspectives, Lausanne, Switzerland, Wed, 05/09/2012 to Fri, 07/09/2012
Error bars on DFT predictions: sense or nonsense?, K. Lejaeghere, G. Van Oost, V. Van Speybroeck, S. Cottenier, (presenting author S. Cottenier), 19th WIEN2k Workshop, Waseda University, Tokyo, Japan , Mon, 03/09/2012 to Fri, 07/09/2012

2011

Computational materials design for electricity generation in the 22nd century, S. Cottenier,K. Lejaeghere,V. Van Speybroeck, (presenting author S. Cottenier) 4th Workshop on novel methods for electronic structure calculations, and 1st southamerican congress on materials, La Plata (Argentina), Wed, 02/11/2011 to Fri, 04/11/2011

Talks

2014

Tailoring Metal-organic frameworks for adsorption applications, D.E.P. Vanpoucke, T. Verstraelen, M. Vandichel, A. Ghysels, K. Lejaeghere, V. Van Speybroeck, E-MRS 2014 Spring Meeting, Lille, France, Mon, 26/05/2014 to Fri, 30/05/2014
Checking the engines: quantitative error bar assessment for DFT-based property predictions, K. Lejaeghere, J. Jaeken, V. Van Speybroeck, S. Cottenier, E-MRS 2014 Spring Meeting, Lille, France, Mon, 26/05/2014 to Fri, 30/05/2014
An extended Pareto approach to computational materials design: tungsten alloys for nuclear fusion reactors, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, E-MRS 2014 Spring Meeting, Lille, France, Mon, 26/05/2014 to Fri, 30/05/2014

2013

An extended Pareto approach to computational materials design, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, (presenting author K. Lejaeghere) DPG Spring Meeting, Regensburg, Germany, p. 390, Mon, 11/03/2013 to Fri, 15/03/2013

2012

The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison, K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier, (presenting author S. Cottenier) ICAMM 2012 & VASP Workshop, Nantes, France, p. 34-35, Mon, 11/06/2012 to Sat, 16/06/2012
The ground state elemental crystals as a benchmark for solid state DFT: intrinsic accuracy and code comparison, K. Lejaeghere, G. Van Oost, V. Van Speybroeck, S. Cottenier, (presenting author S. Cottenier) Ab initio Description of Iron and Steel: Thermodynamics and Kinetics (ADIS 2012), Ringberg Castle (Tegernsee, Germany), p. 59, Sun, 29/04/2012 to Fri, 04/05/2012

2011

Ab initio screening of suitable tungsten alloys as first wall material in nuclear fusion reactors, K. Lejaeghere, PhD Day UG / FZJ / SCK.CEN, Juelich, Germany, Thu, 20/01/2011

Posters

2013

A high-throughput approach to computational materials design: tungsten alloys for nuclear fusion reactors, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, (presenting author K. Lejaeghere), UGent-FEA PhD Symposium 2013, Ghent, Belgium, Fri, 06/12/2013
Benchmark Set for Accuracy Assessment of DFT Codes and Methods, K. Lejaeghere, V. Van Speybroeck, S. Cottenier, (presenting author: S. Cottenier), 20th Wien2k Workshop, State College (PA), USA, Mon, 12/08/2013 to Thu, 15/08/2013
Materials for Energy: The Role of Computational Materials Design, K. Lejaeghere, K. Rijpstra, M. Sluydts, J. Jaeken, M. Waroquier, V. Van Speybroeck, S. Cottenier, (presenting author K. Lejaeghere), Colloquium Physics and the Energy Challenge, Brussels, Belgium, Sat, 20/04/2013

2012

The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy, K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier, (presenting author: K. Lejaeghere), BPS 2012, Brussels, Belgium, Wed, 30/05/2012
The ground state elemental crystals as a benchmark set for solid state DFT properties, K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier, DFTM2012, Ghent, Belgium, Sun, 01/04/2012 to Fri, 06/04/2012
The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison, K. Lejaeghere, V. Van Speybroeck, S. Cottenier, QCB10, Brussels, Belgium, Fri, 10/02/2012

2011

Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG), K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck, Umicore Scientific Awards Ceremony, Brussels, Belgium, Thu, 31/03/2011

2010

Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: the Fe-Mo system, K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck, FirW PhD symposium 2010, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Wed, 01/12/2010
Computationele zoektocht naar een waardig alternatief voor staal, K. Lejaeghere, S. Cottenier, V. Van Speybroeck, ie-prijzen 2010, Brussels, Belgium, Thu, 25/11/2010
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG), K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck, CAMD Summer School 2010, Lyngby, Denmark, Sat, 14/08/2010 to Fri, 20/08/2010
Modelling of the enthalpy of mixing for the development of new 'bulk metallic glasses' (BMG), K. Lejaeghere, S. Cottenier, M. Waroquier, V. Van Speybroeck, OCAS PhD Day, Zelzate, Belgium, Thu, 10/06/2010

Dissertations

(D1), Ab Initio Screening of Suitable Tungsten Alloys as First-Wall Material in Nuclear Fusion Reactors, K. Lejaeghere, Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Stefaan Cottenier, 21/05/2014
(D2), Modellering van de mengingsenthalpie voor de ontwikkeling van nieuwe `bulk metallic glasses' (BMG), K. Lejaeghere, Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Stefaan Cottenier, 2010