News

News

  • 25-12-2020: My perspective on near-exact electronic structure theory is out now in JPCL, "subtly" disguised as an homage to the late and great Ornette Coleman: DOI: 10.1021/acs.jpclett.0c03225.

  • 15-12-2020: I've been invited to write a short review on the MBE-FCI approach to exact electronic structure theory for WIREs Comput. Mol. Sci.: “Incremental Treatments of the Full Configuration Interaction Problem” by Eriksen & Gauss (arXiv: 2012.07371). As always, feedback is welcome. Our work will hopefully work to clarify what the pros & cons of this sort of method are in various practical applications.

  • 04-12-2020: More good news - my paper on mean-field decompositions by means of localized orbitals has now been published in JCP, as part of their 2020 JCP Emerging Investigators Special Collection: DOI: 10.1063/5.0030764.

  • 03-12-2020: I'm truly honoured to have been named among this year's recipients of a Carlsberg Foundation Reintegration Fellowship, which will allow me to return back home to Denmark (DTU Chemistry) in March 2021 and further develop my scientific career. Huge thanks to The Carlsberg Foundation for the support.

  • 26-10-2020: I've been invited to write a perspective on modern-day exact electronic structure theory, which has now appeared on arXiv: “The Shape of FCI to Come” by Eriksen (arXiv: 2010.12304). The paper provides a (hopefully) succinct account of today's state-of-the-art as well as my personal views on what's to come.

  • 22-10-2020: The foreword to this year's Mol. Phys. Festschrift in honour of Jürgen Gauss, which I've had the privilege of guest-editing alongside Stella Stopkowicz (Mainz), Thomas Jagau (Leuven) & Trygve Helgaker (Oslo), has now appeared online. DOI: 10.1080/00268976.2020.1817247.

  • 16-10-2020: Our new paper on the extension of MBE-FCI theory to properties for ground and excited states has been published in JCP: DOI: 10.1063/5.0024791.

  • 07-10-2020: Our new paper on the benzene blind challenge has been published in JPCL: DOI: 10.1021/acs.jpclett.0c02621.

  • 24-09-2020: A new paper on “Mean-Field Density Matrix Decompositions” by Eriksen (arXiv: 2009.10837) has appeared on arXiv today. The paper introduces a new way of decomposing mean-field electronic structure theories (with applications to HF & KS-DFT) by means of localized MOs and various charge population protocols. I further demonstrate how decomposed mean-field theory makes it possible to expose and amplify compositional features in the context of machine-learned quantum chemistry.

  • 11-08-2020: Two new papers have appeared on arXiv within the past week. In arXiv: 2008.02678 (The Ground State Electronic Energy of Benzeneby Eriksen et al.), we report on a blind challenge devoted to the determination of the FCI ground state energy for the benzene/cc-pVDZ system, with involvement from most of the current state-of-the-art approaches from all around the world. In arXiv: 2008.03610 (Ground and Excited State First-Order Properties in Many-Body Expanded Full Configuration Interaction Theoryby Eriksen & Gauss), MBE-FCI theory is extended to excited states and static first-order properties different from total, ground state correlation energies. Both papers have been submitted for publication.

  • 13-07-2020: Our new paper on the PySCF program has been published in JCP: DOI: 10.1063/5.0006074.

  • 16-03-2020: My forthcoming seminar at King's College London has been cancelled/rescheduled due to COVID-19. Bummer.

  • 02-03-2020: A new preprint on recent developments in the PySCF program package has been submitted for publication in a special issue of JCP on electronic structure software. A preprint is available on arXiv: 2002.12531.

  • 20-02-2020: I've been invited by George Booth @ the Department of Physics, King's College London to present a seminar on MBE-FCI theory on Tuesday, March 31st. Looking very much forward to the visit! (UPDATE 16-03-2020: Cancelled/rescheduled due to COVID-19).

  • 13-02-2020: I am pleased to announce that our proposal for the 2020 HPC Call @ Johannes Gutenberg-Universität Mainz, Germany, has been awarded a total of 10.0M core-hours on their MogonII system. The project will be concerned with the application of our MBE-FCI method to the field of computational thermochemistry and the allocation will run for the next year.

  • 11-12-2019: I've been invited by Nick Blunt & Alex Thom @ the Department of Chemistry, University of Cambridge to present a seminar on MBE-FCI theory on Wednesday, February 2nd next year. Looking very much forward to the visit!

  • 27-11-2019: Our “Generalized Many-Body Expanded Full Configuration Interaction Theory” (Eriksen & Gauss) paper is out now in JPCL. DOI: 10.1021/acs.jpclett.9b02968

  • 09-10-2019: Our paper entitled “Generalized Many-Body Expanded Full Configuration Interaction Theory” (Eriksen & Gauss) has been submitted for publication. A preprint is available on arXiv: 1910.03527.

  • 07-10-2019: The PyMBE code is now open source: https://gitlab.com/januseriksen/pymbe

  • 09-09-2019: I'm contributing to this month's C&EN Magazine with an essay (Nomadic Tales) on my postdoctoral experience. Link: https://cen.acs.org/careers/postdocs/Postdoc-perspective-Tales-nomadic-postdoc/97/i35

  • 05-08-2019: Our “Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime” (Eriksen & Gauss) paper is out now in JCTC. DOI: 10.1021/acs.jctc.9b00456

  • 09-05-2019: Our paper entitled “Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime” (Eriksen & Gauss) has been submitted for publication. A preprint is available on arXiv: 1905.02786.

  • 10-04-2019: My abstract for an oral contribution at the MQM2019 meeting (Heidelberg, Germany) later this year has been accepted. I intend to talk about recent enhancements of the MBE-FCI method and its application to increasingly larger system sizes.

  • 27-03-2019: I am pleased to announce that my proposal for the 18th PRACE Project Access Call has been awarded a total of 26.4M core-hours on the MARCONI system @ Cineca, Bologna. The project will be concerned with the application of our MBE-FCI method to the field of computational thermochemistry and the allocation will run for the next year.

  • 11-02-2019: After 2.5 fruitful and truly enjoyable years in Mainz, I am relocating to Bristol, UK to start a new leg of postdoctoral research by 01-03-2019, this time generously funded by the Independent Research Fund Denmark. My new host for the coming 2 years will be Prof. Fred Manby and we will work towards accelerating and enhancing the MBE-FCI method even further in continued close collaboration with Prof. Jürgen Gauss in Mainz.

  • 22-10-2018: I will present our latest research on MBE-FCI at the Methods and Algorithms in Quantum Chemistry conference (Aarhus, Denmark), December 13-16, 2018.

  • 20-08-2018: Our “Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime” (Eriksen & Gauss) paper is out now in JCTC (DOI: 10.1021/acs.jctc.8b00680).

  • 07-08-2018: I will present our latest research on MBE-FCI at the joint Mainz-Kobe workshop on Solving the Full Configuration Interaction Problem (Kobe, Japan), November 26-27, 2018.

  • 04-07-2018: Our paper entitled “Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime” (Eriksen & Gauss) has been submitted for publication. A preprint is available on arXiv: 1807.01328.

  • 01-07-2018: I will present our latest research on MBE-FCI at the Molecular Electronic Structure conference (Metz, France), August 28-31, 2018.

  • 28-06-2018: I presented our latest research on MBE-FCI at the 16th ICQC satellite meeting on Strong correlation in electronic structure theory (Strasbourg, France), June 24-27, 2018.

  • 08-06-2018: I presented our latest research on MBE-FCI at the Low-scaling and Unconventional Electronic Structure Techniques conference (Telluride, CO, US), June 04-07, 2018.