Archives for Projects blog
2022
- Fr 23 Dezember 2022
- Joining EPF Lausanne as tenure track assistant professor
- Mi 12 Oktober 2022
- Numerical stability and efficiency of response property calculations in density functional theory
- Sa 16 Juli 2022
- CECAM flagship workshop: Error control in first-principles modelling
- So 20 Februar 2022
- RWTH Julia workshop 2022
- Di 25 Januar 2022
- GdR nbody general meeting
2021
- Do 23 Dezember 2021
- Outlook to 2022
- Mo 13 Dezember 2021
- GdR REST Discussion meeting on Machine Learning
- Do 04 November 2021
- Surrogate models for quantum spin systems based on reduced order modeling
- Mi 03 November 2021
- Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and Interoperability among Computational Chemistry Programs
- Fr 15 Oktober 2021
- A robust and efficient line search for self-consistent field iterations
- So 29 August 2021
- Q-Chem 5 paper
- Mi 04 August 2021
- JuliaCon BoF discussion session: Building a Chemistry and Materials Science Ecosystem
- Di 03 August 2021
- JuliaCon DFTK workshop: A mathematical look at electronic structure theory
- So 01 August 2021
- Virtual materials design 2021: Black-box density-functional theory methods
- Do 15 Juli 2021
- SSD Seminar: Accelerating the discovery of tomorrow's materials by robust and error-controlled simulations
- Do 15 Juli 2021
- Talk at many-body seminar at RWTH
- Mo 21 Juni 2021
- Errors and uncertainty quantification in density-functional theory
- Di 15 Juni 2021
- Talk at MATH4UQ seminar series at RWTH
- So 30 Mai 2021
- SIAM LA: Robust and efficient accelerated methods for density-functional theory
- So 30 Mai 2021
- SIAM MS: Using the density-functional toolkit to design black-box DFT methods
- Di 11 Mai 2021
- Infomath seminar: A one-hour introduction to Julia
- Di 11 Mai 2021
- Talk at Lüchow group seminar at RWTH
- Sa 08 Mai 2021
- DFTK: A Julian approach for simulating electrons in solids
- Sa 01 Mai 2021
- Thoughts on initial guess methods for DFT
- Fr 09 April 2021
- A novel black-box preconditioning strategy for high-throughput density-functional theory
- Fr 05 März 2021
- PostDoc position at Appl. & Comput. Mathematics lab, RWTH Aachen University
- Sa 27 Februar 2021
- Gator: a Python-driven program for spectroscopy simulations
- Do 04 Februar 2021
- CESMIX TST meeting: DFTK.jl: A multidisciplinary Julia code for density-functional theory development
2020
- Mi 23 Dezember 2020
- High-throughput density-functional theory calculations: An interdisciplinary challenge
- Mi 21 Oktober 2020
- Challenges and prospects of a posteriori error estimation in density-functional theory
- Mi 30 September 2020
- Moansi: Inhomogeneous preconditioning for density-functional theory
- Di 15 September 2020
- Faraday Discussions: New horizons in density functional theory
- Fr 04 September 2020
- Black-box inhomogeneous preconditioning for self-consistent field iterations in density-functional theory
- Fr 31 Juli 2020
- DFTK: A Julian approach for simulating electrons in solids
- Fr 26 Juni 2020
- SCF preconditioning for mixed systems
- Fr 05 Juni 2020
- First release of the density-functional toolkit (DFTK)
- Mi 03 Juni 2020
- Recent developments in adcc
- Mi 13 Mai 2020
- Quantifying the error of the core-valence separation approximation
- Di 28 April 2020
- A posteriori error estimation for the non-self-consistent Kohn-Sham equations
- Di 28 Januar 2020
- 1st GDR NBODY meeting in Lille: Applications of DFTK
2019
- Di 31 Dezember 2019
- 36c3: Getting to know Julia session
- Sa 21 Dezember 2019
- Introduction to Julia session at 36c3
- Fr 06 Dezember 2019
- Talk in Toulouse: adcc and DFTK
- Fr 15 November 2019
- Preview release of the density-functional toolkit (DFTK)
- Mi 23 Oktober 2019
- adcc: A versatile toolkit for rapid development of algebraic-diagrammatic construction methods
- Sa 19 Oktober 2019
- JuliaParis: Electronic structure simulations using Julia
- Di 01 Oktober 2019
- Teasers for some upcoming Julia activities
- Mo 16 September 2019
- Interdisciplinary software for electronic structure theory: adcc and DFTK
- Di 30 Juli 2019
- Interdisciplinary software development in electronic structure theory (MQM Poster)
- So 09 Juni 2019
- Modern software-development techniques in electronic structure theory
- Mi 22 Mai 2019
- Coulomb Sturmian basis functions in electronic structure theory
- Mi 17 April 2019
- Julia lightning talk
- Fr 12 April 2019
- Coulomb Sturmian basis functions in electronic structure theory
- Mo 18 März 2019
- ctx: Key-value datastructure for organised hierarchical storage
- Mi 09 Januar 2019
- PostDoc position at CERMICS / Sorbonne Université
2018
- Sa 29 Dezember 2018
- SelfConsistentField.jl: A julia toolbox for coding self-consistent field algorithms
- So 23 Dezember 2018
- Design of the molsturm quantum-chemistry framework
- Do 15 November 2018
- Quantum chemistry with Coulomb Sturmians: Construction and convergence of Coulomb Sturmian basis sets at Hartree-Fock level
- So 30 September 2018
- Simulating chemistry: Enabling novel approaches for modelling the electronic structure of molecules
- Di 18 September 2018
- Franco-German Workshop 2018: Open problems related to the algebraic-diagrammatic construction scheme
- So 09 September 2018
- MRMCD18: Pitfalls for performance: Latencies to keep in mind
- Di 28 August 2018
- MES 2018 in Metz: molsturm Towards quantum-chemical method development for arbitrary basis functions
- Mi 08 August 2018
- Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems
- Mo 25 Juni 2018
- Coulomb Sturmians in electronic structure theory (Poster at 16th ICQC)
- So 24 Juni 2018
- Towards quantum-chemical method development for arbitrary basis functions
- So 03 Juni 2018
- Aachen: Beyond Gaussian-type orbitals
- Fr 01 Juni 2018
- Publication of my PhD thesis
- Mo 16 April 2018
- Oberwolfach reports: Molsturm modular electronic structure theory framework
- Mi 28 März 2018
- Oberwolfach workshop: Mathematical Methods in Quantum Chemistry
2017
- So 03 Dezember 2017
- Annual Colloquium 2017: Introduction to Bohrium
- Sa 11 November 2017
- Lazy matrices talk from the IWR school 2017
- Di 19 September 2017
- Coulomb-Sturmians and molsturm
- Mo 11 September 2017
- Advanced bash scripting 2017
- Di 25 Juli 2017
- [c¼h] Parallelised numerics in Python: An introduction to Bohrium
- Fr 07 Juli 2017
- IWR School: Mathematical Methods for Quantum Chemistry
- Mo 19 Juni 2017
- Lazy matrices in quantum chemistry
- Sa 20 Mai 2017
- HPC day at Niels Bohr Institute
- Sa 29 April 2017
- A new home in a new design
- Di 25 April 2017
- look4bas: Small script to search for Gaussian basis sets
2016
- Sa 10 Dezember 2016
- The design of molsturm
- Do 26 Mai 2016
- Introduction to awk programming block course
- Mo 14 März 2016
- [c¼h] Testen mit Rapidcheck und Catch
2015
- Fr 02 Oktober 2015
- 51th Symposium on Theoretical Chemistry (Potsdam)
- Mi 30 September 2015
- [c¼h] Einführung in die Elektronenstrukturtheorie
- So 16 August 2015
- Advanced bash scripting block course
- Fr 07 August 2015
- Tor and Tor Browser update scripts
- Do 26 März 2015
- A short return to Cambridge
- Mo 23 März 2015
- A thankful goodbye
- Mo 02 Februar 2015
- [c¼h] Härtere Crypto für unsere Services
- Do 08 Januar 2015
- 31st Chaos Communication Congress
2014
- Mi 26 November 2014
- Annual Colloquium 2014
- Do 09 Oktober 2014
- 50th Symposium on Theoretical Chemistry (Vienna)
- Fr 29 August 2014
- PhD Project: Finite Element Methods in Quantum Chemistry
- Fr 14 Februar 2014
- Automatically encrypt root mails sent off-site
2013
- Di 08 Oktober 2013
- SSH through SSH SOCKS Proxy
- So 15 September 2013
- LinuX, SSDs and disk encryption
- Sa 10 August 2013
- Master Thesis: Tunnelling in water clusters