Bálint Aradi

Fun with atoms: quantum mechanical atomistic simulations, scientific software development (e.g. @dftbplus), teaching, project management

[DFTB+ developers group @dftbplus]

It's a wrap for our Daresbury DFTB+ School 2026! ⚛️

We had an amazing week of lectures, tutorials and discussions. Thanks to all the tutors and participants for joining, and @cecamEvents , @Psik_Network and CCP9 for the support!

The recorded lectures will be posted, stay tuned!

[FortranTip @fortrantip]

"The main reason for Fortran's resurrection (ranked #10) is the growing importance of numerical/mathematical computing. [It's] fast, having native mathematical computation support, mature, and free of charge." https://t.co/ohndxH7aBp

[Fortran @fortranlang]

Fortran 2023 has been published:

https://t.co/7LOCYiZ4o5

For a summary of changes to the language, see John Reid's slides here: https://t.co/Z6IDYiRUIw.

[Fortran @fortranlang]

Why You Should Consider Using Fortran as a Data Scientist:

https://t.co/UMSO7f573I

[Bálint Aradi @baradi09]

Now, Christmas can come 😄

[DFTB+ developers group @dftbplus]

Just to conclude an exciting and successful scientific year: DFTB+ 22.2 had been released. https://t.co/cLlNIwAtbz

[Bálint Aradi @baradi09]

Apart of the #Hachez Bremen chocolate tasting, you should be able to experience all aspects of the seminar via Zoom as well 😉

[DFTB+ developers group @dftbplus]

There will be a DFTB+ related seminar talk at the Theory Department of the Fritz-Haber-Institute (@fhi_theory) this Thursday at 2 pm CEST. You can join via Zoom, if interested. https://t.co/I3aPSag3bn

[Bálint Aradi @baradi09]

@jhrmnn @DerkKooi @flokno_phys @MolecularXtal IMO, we are close to the point, where it becomes a real alternative for new stand-alone projects. DFTB+ depends on too many external MPI-parallelized components, so it will have to stay with MPI. (Kind'a 🐔 -🥚 problem)

[Bálint Aradi @baradi09]

@DerkKooi @flokno_phys @MolecularXtal Not this year, but I am working on an updated version of my original Fortran course. Fortran 2018 is hard to beat for HPC development: object oriented programming combined with very elegant SIMD parallelism via coarrays https://t.co/Y2cMLgPz7Q

[Bálint Aradi @baradi09]

@flokno_phys @DerkKooi @MolecularXtal Don't worry about your age, I've started with CVS... By the way, we teach of course both, IDE and VC (now git), and also testing & documenting & profiling & ... https://t.co/e6Wi0cTsgv

[DFTB+ developers group @dftbplus]

The recorded lectures of the Daresbury DFTB+ School 2022 are online now: https://t.co/QMRUv3u0Gl (written hands-on material should follow soon)

[DFTB+ developers group @dftbplus]

We had a really exciting and inspiring last week at the Daresbury DFTB+ School (https://t.co/Og5kwgLHc2) in Daresbury & Chester. Thanks @cecamEvents, @Psik_Network, @DaresburyLab, enthusiastic participants & tutors! Teaching materials available for public access soon...

[Bálint Aradi @baradi09]

@JarvistFrost @GrimmeLab Thanks, have a look at https://t.co/OrDSJllBJL for a recent application with pump-and-probe spectroscopy.

[DFTB+ developers group @dftbplus]

DFTB+ 22.1 is out, with new exciting features and various improvements https://t.co/GEzweuwTd2 https://t.co/OSUvlCdNuV