K. Lejaeghere

How to validate pseudopotentials? Methods of comparison

K. Lejaeghere, S. Cottenier, V. Van Speybroeck

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Invited talk

Conference / event / venue

(presenting author: K. Lejaeghere), CFCAM workshop 'Pseudopotentials and PAW atomic data: beyond a "black art"?'

Paris, France

Tuesday, 28 January, 2014 to Wednesday, 29 January, 2014

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

78

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Poster

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(presenting author: K. Lejaeghere), BPS 2012

Brussels, Belgium

Wednesday, 30 May, 2012

The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison

K. Lejaeghere

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Talk

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TEC PhD meeting

Mol, Belgium

Thursday, 26 January, 2012

DFT-based Thermal Properties: Three Levels of Error Management

K. Lejaeghere

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Invited talk

Conference / event / venue

Workshop on Uncertainty Quantification in Materials Modeling

Minneapolis, MN, USA

Monday, 16 December, 2013 to Tuesday, 17 December, 2013

A high-throughput approach to computational materials design: tungsten alloys for nuclear fusion reactors

K. Lejaeghere, S. Cottenier, V. Van Speybroeck

p. 82

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Poster

Conference / event / venue

(presenting author K. Lejaeghere), UGent-FEA PhD Symposium 2013

Ghent, Belgium

Friday, 6 December, 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

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Poster

Conference / event / venue

(presenting author K. Lejaeghere), Colloquium Physics and the Energy Challenge

Brussels, Belgium

Saturday, 20 April, 2013

Benchmark Set for Accuracy Assessment of DFT Codes and Methods

K. Lejaeghere, V. Van Speybroeck, S. Cottenier

--

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Poster

Conference / event / venue

(presenting author: S. Cottenier), 20th Wien2k Workshop

State College (PA), USA

Monday, 12 August, 2013 to Thursday, 15 August, 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

ISBN/ISSN:

Invited talk

Conference / event / venue

(presenting author K. Lejaeghere), NIST Workshop on Atomistic Simulations for Industrial Needs

Gaithersburg, MD, USA

Tuesday, 13 August, 2013 to Wednesday, 14 August, 2013

An extended Pareto approach to computational materials design

K. Lejaeghere, S. Cottenier, V. Van Speybroeck

p. 390

ISBN/ISSN:0420-0195

Talk

Conference / event / venue

(presenting author K. Lejaeghere) DPG Spring Meeting

Regensburg, Germany

Monday, 11 March, 2013 to Friday, 15 March, 2013

How to validate pseudopotentials? Methods of comparison

Conference / event / venue

The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy

Conference / event / venue

The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison

Conference / event / venue

DFT-based Thermal Properties: Three Levels of Error Management

Conference / event / venue

A high-throughput approach to computational materials design: tungsten alloys for nuclear fusion reactors

Conference / event / venue

Materials for Energy: The Role of Computational Materials Design

Conference / event / venue

Benchmark Set for Accuracy Assessment of DFT Codes and Methods

Conference / event / venue

The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy

Conference / event / venue

An extended Pareto approach to computational materials design

Conference / event / venue

Elastische anisotropie als predictor voor het ademen van metaal-organische roosters

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K. Lejaeghere

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