Max Mörchen (@Max_Moerchen) profile picture

Max Mörchen

@Max_Moerchen

PhD student in quantum chemistry @ETH, Reiher Group

Joined June 2018
  • Tweets17
  • Following376
  • Followers70
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 github.com/qcscine/autocas #compchem cc: @QCstein
GitHub - qcscine/autocas

GitHub - qcscine/autocas

Contribute to qcscine/autocas development by creating an account on GitHub.

github.com
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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. pubs.acs.org/doi/10.1021/acs… #compchem #MarkusReiher
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks

Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks

Abstract. Fueled by advances in hardware and algorithm design, large-scale automated explorations of chemical reaction space have become possible. Here, we

pubs.acs.org
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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. github.com/qcscine/chemoton #compchem
GitHub - qcscine/chemoton

GitHub - qcscine/chemoton

Contribute to qcscine/chemoton development by creating an account on GitHub.

github.com
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[JCTC] [ASAP] Explicitly Correlated Electronic Structure Calculations with Transcorrelated Matrix Product Operators dlvr.it/SSBqP2
Explicitly Correlated Electronic Structure Calculations with Transcorrelated Matrix Product...

Explicitly Correlated Electronic Structure Calculations with Transcorrelated Matrix Product...

Abstract. In this work, we present the first implementation of the transcorrelated electronic Hamiltonian in an optimization procedure for matrix product s

pubs.acs.org
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The main work of my PostDoc with #MarkusReiher has made it into a paper. 🥳 arxiv.org/abs/2202.13011 Of course I have to thank to Stephanie for a lot of great work on this one. 1/n #compchem
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Max Mörchen retweeted
JCTC Papers (@jctc_papers) profile picture
JCTC Papers@jctc_papers3 Jan 2022
[ASAP] Quantum Proton Effects from Density Matrix Renormalization Group Calculations ift.tt/34clzYV
Quantum Proton Effects from Density Matrix Renormalization Group Calculations

Quantum Proton Effects from Density Matrix Renormalization Group Calculations

Abstract. We recently introduced [J. Chem. Phys.2020,152, 204103] the nuclear-electronic all-particle density matrix renormalization group (NEAP-DMRG) meth

pubs.acs.org
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Max Mörchen retweeted
JCTC Papers (@jctc_papers) profile picture
JCTC Papers@jctc_papers17 Dec 2021
[ASAP] Excited-State DMRG Made Simple with FEAST ift.tt/3250vTA
Excited-State DMRG Made Simple with FEAST

Excited-State DMRG Made Simple with FEAST

Abstract. We introduce DMRG­[FEAST], a new method for optimizing excited-state many-body wave functions with the density matrix renormalization group (DMRG

pubs.acs.org
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Max Mörchen retweeted
JCTC Papers (@jctc_papers) profile picture
JCTC Papers@jctc_papers4 Dec 2021
[ASAP] Simplified State Interaction for Matrix Product State Wave Functions ift.tt/3IkL363

Simplified State Interaction for Matrix Product State Wave Functions

Abstract. We present an approximation to the state-interaction approach for matrix product state (MPS) wave functions (MPSSI) in a nonorthogonal molecular

pubs.acs.org
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Max Mörchen retweeted
JCTC Papers (@jctc_papers) profile picture
JCTC Papers@jctc_papers3 Dec 2021
[ASAP] Near-Exact CCSDT Energetics from Rank-Reduced Formalism Supplemented by Non-iterative Corrections ift.tt/3xQ6DdX
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Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis arxiv.org/abs/2109.05887 #compchem
Autonomous Reaction Network Exploration in Homogeneous and...

Autonomous Reaction Network Exploration in Homogeneous and...

Autonomous computations that rely on automated reaction network elucidation algorithms may pave the way to make computational catalysis on a par with experimental research in the field. Several...

arxiv.org
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Max Mörchen retweeted
JCTC Papers (@jctc_papers) profile picture
JCTC Papers@jctc_papers27 May 2021
[ASAP] Electron Dynamics with the Time-Dependent Density Matrix Renormalization Group ift.tt/3ftoGPC
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Max Mörchen retweeted
JCTC Papers (@jctc_papers) profile picture
JCTC Papers@jctc_papers13 May 2021
[ASAP] Automated Construction of Quantum–Classical Hybrid Models ift.tt/3oeetZL
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Max Mörchen retweeted
Serenity (@QCSerenity) profile picture
Serenity@QCSerenity11 Mar 2021
Paper News: Subsystem-Based GW/Bethe−Salpeter Equation. A great collaboration within the Center For Multiscale Theory and Computation (CMTC) @WWU_Muenster. #compchem pubs.acs.org/doi/10.1021/acs…

Subsystem-Based GW/Bethe–Salpeter Equation

Abstract. Subsystem Density-Functional Theory and its extension to excited states, namely, subsystem Time-Dependent Density-Functional Theory, have been pr

pubs.acs.org
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Happy to share our new preprint on Tailored Coupled Cluster in different Correlation Regimes. arxiv.org/abs/2010.04841 #compchem #MarkusReiher
Tailored Coupled Cluster Theory in Varying Correlation Regimes

Tailored Coupled Cluster Theory in Varying Correlation Regimes

The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function...

arxiv.org
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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 github.com/qcscine #compchem
scine

scine

Software for Chemical Interaction Networks, developed in the Reiher group at ETH Zurich - scine

github.com
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Yay, thanks for the shout out! The peer reviewed version is also online (this version links to chemrxiv): pubs.rsc.org/en/content/arti…
Aditya Nandy (@realadityanandy) profile pictureAditya Nandy@realadityanandy6 Apr 2020
Check out this neat work by @KulikGroup @stevain @twitterlessJP!
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Max Mörchen retweeted
JCTC Papers (@jctc_papers) profile picture
JCTC Papers@jctc_papers3 Feb 2020
[ASAP] Self-Parametrizing System-Focused Atomistic Models ift.tt/36Wbzi2
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