News

News

  • 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.