Archives for Projects blog


Fr 12 Mai 2023
Reduced basis surrogates for quantum spin systems based on tensor networks


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


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


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


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


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


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


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


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


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


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