Robin Feldmann (@RobinFeldmann95) profile picture

Robin Feldmann

@RobinFeldmann95

PostDoc in theoretical chemistry @ETH

 Zurich, Switzerland
Joined September 2020
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Photo by Robin Feldmann (@RobinFeldmann95)
Our latest work on multireference coupled cluster methods has been published in JCTC! We’re excited to have come very close to achieving our goal of developing a method that matches the cost and accuracy of CCSD(T). pubs.acs.org/doi/10.1021/acs…
Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples

Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples

Abstract. In this work, we combine the many-body formulation of the internally contracted multireference coupled cluster (ic-MRCC) method with Evangelista’

pubs.acs.org
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Just published our latest work on pre-Born-Oppenheimer wave functions! Actually, in a pure state, all molecules are spherically symmetric! We showed how to recover the spherical symmetry using projection operators. pubs.acs.org/doi/10.1021/acs…
Symmetry-Projected Nuclear-Electronic Hartree–Fock: Eliminating Rotational Energy Contamination

Symmetry-Projected Nuclear-Electronic Hartree–Fock: Eliminating Rotational Energy Contamination

Abstract. We present a symmetry projection technique for enforcing rotational and parity symmetries in nuclear-electronic Hartree–Fock wave functions, whic

pubs.acs.org
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@AlbertoBaiardi #MarkusReiher
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I’m happy to share our latest work on Second-Order SCF algorithms. We showed, for example, that ARH is a black-box method that can reliably optimize orbitals of strongly correlated systems! @AlbertoBaiardi #MarkusReiher ift.tt/38JuhQ6
Second-Order Self-Consistent Field Algorithms: From Classical to Quantum Nuclei

Second-Order Self-Consistent Field Algorithms: From Classical to Quantum Nuclei

Abstract. This work presents a general framework for deriving exact and approximate Newton self-consistent field (SCF) orbital optimization algorithms by l

pubs.acs.org
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Also, the source code is available, so feel free to try it out! github.com/qcscine/kiwi

GitHub - qcscine/kiwi

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

github.com
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Robin Feldmann retweeted
Jan Unsleber (@Nabbelbabbel) profile picture
Jan Unsleber@Nabbelbabbel11 Oct 2022
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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Robin Feldmann retweeted
CompChemNews (@CompChemNews) profile picture
CompChemNews@CompChemNews14 Jun 2022
[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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I’m very happy to share my first first-author paper about the nuclear-electronic DMRG... among other things, we showed that nuclear and electronic wave functions aren’t even that different! dlvr.it/SGT9LF
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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"Man ist es nicht gewohnt auf Probleme zu reagieren, die viele Jahre dauern...daher bin ich dankbar, dass jetzt die Jugend überall auf das Problem aufmerksam macht". #Physik-Nobelpreisträger Klaus Hasselmann @MPI_Meteo über das Engagement #FridaysforFuture gegen den #Klimawandel
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My poster from yesterday’s session at @STChem2021 Thanks for the great discussions to everyone who stopped by ! 😊
Image from Robin Feldmann (@RobinFeldmann95)
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Robin Feldmann 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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Robin Feldmann retweeted
Max Mörchen (@Max_Moerchen) profile picture
Max Mörchen@Max_Moerchen13 Oct 2020
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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