Max Mörchen

PhD student in quantum chemistry @ETH, Reiher Group

[Jan Unsleber @Nabbelbabbel]

Automated CAS selection for DMRG? Open-source and free? Yes please! AutoCAS v2.0.0 has had its Python release a few days ago.
Well done @Max_Moerchen. Find it on PyPI and at https://t.co/fMLvg5dOj3
#compchem cc: @QCstein

[Jan Unsleber @Nabbelbabbel]

Chemoton 2.0.0 now in print.
Chemoton 2.1.0 feature fixed, soon to be released (a week or two).
A good end to a week. https://t.co/cOqNCXmEIC #compchem #MarkusReiher

[Jan Unsleber @Nabbelbabbel]

Chemoton has made it onto GitHub! v2.0.0 is also on the PyPI.
Its BSD-3 licensed, so have fun with it everyone!

Of course a huge thanks to everyone involved. This has been a long time in the making, and we are already preparing v2.1.0.

https://t.co/M0TKDRze8P #compchem

[CompChemNews @CompChemNews]

[JCTC] [ASAP] Explicitly Correlated Electronic Structure Calculations with Transcorrelated Matrix Product Operators https://t.co/qcs2AusXCc

[Jan Unsleber @Nabbelbabbel]

The main work of my PostDoc with #MarkusReiher has made it into a paper. 🥳 https://t.co/65SqGn2a5I
Of course I have to thank to Stephanie for a lot of great work on this one. 1/n #compchem

[JCTC Papers @jctc_papers]

[ASAP] Quantum Proton Effects from Density Matrix Renormalization Group Calculations https://t.co/HHSLWd4K3G

[JCTC Papers @jctc_papers]

[ASAP] Excited-State DMRG Made Simple with FEAST https://t.co/EsX3n2XJDm

[JCTC Papers @jctc_papers]

[ASAP] Simplified State Interaction for Matrix Product State Wave Functions https://t.co/k9bxSp4WiB

[JCTC Papers @jctc_papers]

[ASAP] Near-Exact CCSDT Energetics from Rank-Reduced Formalism Supplemented by Non-iterative Corrections https://t.co/RsOLXqT3Gs

[Jan Jensen (janhjensen.bsky.social) @janhjensen]

Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis
https://t.co/vnagEwHBNf #compchem

[JCTC Papers @jctc_papers]

[ASAP] Electron Dynamics with the Time-Dependent Density Matrix Renormalization Group https://t.co/CYDSyInLxh

[JCTC Papers @jctc_papers]

[ASAP] Automated Construction of Quantum–Classical Hybrid Models https://t.co/K4JJGG6aOj

[Serenity @QCSerenity]

Paper News: Subsystem-Based GW/Bethe−Salpeter Equation. A great collaboration within the Center For Multiscale Theory and Computation (CMTC) @WWU_Muenster. #compchem
https://t.co/it9RMtgv4T

[Max Mörchen @Max_Moerchen]

Happy to share our new preprint on Tailored Coupled Cluster in different Correlation Regimes.
https://t.co/CcX8fQJLVa
#compchem #MarkusReiher

[Jan Unsleber @Nabbelbabbel]

We have just released new major versions for many of the SCINE packages. The new 2.0.0 versions and the full list of changes can be found at
https://t.co/FA4iyQW0wF
#compchem

[Dr. St❦fan Gugler @stevain]

Yay, thanks for the shout out! The peer reviewed version is also online (this version links to chemrxiv): https://t.co/eY0kSvAxcu

[JCTC Papers @jctc_papers]

[ASAP] Self-Parametrizing System-Focused Atomistic Models https://t.co/4yR1S67qcp