Scientific Talks of Stefan Knecht

2020

upcoming talks:

4. Second-order self-consistent-field orbital-optimisation for range- separated multi-state ensemble density-functional theory, 2-4 September 2020, New horizons in density functional theory – Faraday discussions, Cambridge, UK (conference paper). 

3. TBA, 1-3 April 2020, Bunsentagung 2020, Giessen, Germany (invited). 

2. TBA, MPI Dresden (Germany), Tensor product methods and entanglement optimization for ab initio quantum chemistry (TPMCSM20), March 9-11, 2020 (invited). 

1. Electronic structure theory for the chemistry of heavy- and superheavy elements, Theoretical Chemistry Seminar, 09.01.2020, Heinrich-Heine University Düsseldorf, Germany (invited). 

2019

previous talks:

10. Electronic structure theory for the chemistry of heavy- and superheavy elements, 29.11.2019, Seminar of Applicants for “staff scientist in theoretical chemistry of the heaviest elements”, GSI Darmstadt (Germany).

9. TBA, Strasbourg (France), Nov, 2019, International Symposium – 50 years of Quantum Chemistry in Strasbourg, U Strasbourg (invited). CANCELLED due to SICKNESS.

8. Exploration of molecular properties and chemical bonding of f – and superheavy elements, Strasbourg (France), October 3rd 2019, Laboratoire de Chimie Quantique (U Strasbourg) (invited)

7. Electronic Structure Theory for the whole Periodic Table of the Elements, Wilhelmshaven (Germany), August 25th-30th 2019, 6th International Conference On The Chemistry And Physics Of The Transactinide Elements (TAN19).

6. Exploration of f -Element Chemistry and Chemical Bonding, Dresden (Germany), July 31st, 2019, Seminar of the Institute of Resource Ecology, HDZR Dresden-Rossendorf (invited).

5. Exploration of f -Element Chemistry and Chemical Bonding, Erlangen (Germany), July 15th, 2019, Seminar of the Institute of Inorganic Chemistry, U Erlangen (invited).

4. Electronic Structure Theory for the whole Periodic Table of the Elements, Heidelberg (Germany), June 30 – July 5, 2019 The 9th Molecular Quantum Mechanics (MQM) (invited).

3. Probing the chemistry of heavy elements with quantum chemical methods: from concepts to molecular properties, Marburg (Germany), June 4th, 2019, Seminar of the Institute of Theoretical Chemistry, U Marburg (invited).

2. Probing the chemistry of heavy elements with quantum chemical methods: from concepts to spectroscopic properties, Mainz (Germany), February 7th, 2019, Joint Seminar of the Institutes of Theoretical Chemistry and Nuclear Chemistry, U Mainz (invited).

1. Parallel Relativistic Multiconfigurational Electronic Structure Theory, Kobe (Japan), January 15-17, 2019, International Workshop on Massively Parallel Programming for Quantum Chemistry and Physics 2019 (invited).

2018

4. Electronic Structure Theory for the whole Periodic Table of the Elements, ETH Zürich (Switzerland), Introductory lecture, Nov 27th, 2018.

3. New developments for matrix-product state wave functions, Strasbourg (France), Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory, June 24-27 2018 (invited).

2. New developments for matrix-product state wave functions, New Orleans (USA), ACS National Meeting, March 19th, 2018 (invited).

1. Relativistic effects in the condensed phase: Why is mercury liquid at room temperature?, ETH Zürich (Switzerland), Trial lecture for Habilitation, Feb 26th, 2018.

2017

5. Spin-orbit coupling approaches based on matrix-product-state wave functions: Exploring magnetic properties of f-elements, Marburg (Germany), Sep 2-6, REHE-2017 (invited).

4. New developments for matrix-product state wave functions, Shropshire (UK), July 11-14, ESCQMC-2017 (invited).

3. New developments for matrix-product state wave functions, Pisa (Italy), April 10-12th 2017, MPCS17 (Antonio Rizzo’s 60th birthday symposium).

2. Novel multiconfigurational wave function approaches: from energies to molecular properties, Strasbourg (France), Jan 30 2017, Laboratoire de Chimie Quantique (U Strasbourg) (invited).

1. Novel multiconfigurational wave function approaches: from energies to molecular properties, Toulouse (France), Jan 12 2017, Laboratoire de Chimie et Physique Quantiques (U Paul Sabatier Toulouse III) (invited).

2016

7. The electron correlation problem in the lower part of the periodic table, Tokyo (Japan), Sep 25-28, 2016, Current Trends and Future Directions in Relativistic Many Electron Theories (RMET 2016) (invited).

6. The electron correlation problem in the lower part of the periodic table, Grand Forks, ND (USA), July 17-22, 2016 ISTCP IX (invited).

5. The electron correlation problem in the lower part of the periodic table, Uppsala (Sweden), June 26 – July 1, 2016 The 8th Molecular Quantum Mechanics (MQM) (invited).

4. Towards large-scale quantum chemistry with second-generation DMRG, Lugano (Switzerland), 13.06.2016, ADAC workshop, CSCS/Università della Svizzera italiana (invited).

3. New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation, Odense (Denmark), 30.05.2016, Dirac developers meeting, SDU Odense.

2. New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation, Strasbourg (France), 08.04.2016, MCFUNEX meeting, University of Strasbourg (invited).

1. New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation, Duesseldorf (Germany), 07.01.2016, Institute for Theoretical Chemistry, University of Duesseldorf (invited).

2015

7. DMRG in quantum chemistry, Altavilla Milicia, Sicily (Italy), 06.-19.09.2015, 15th European Summer school in quantum chemistry (invited).

6. The electron correlation problem in the lower part of the periodic table, Middelfart, ( Denmark), 24.-26.08.2015, Open shells, open questions (invited).

5. The electron correlation problem in the lower part of the periodic table, Beijing, (China), 13.-16.06.2015, New frontiers of relativistic quantum chemistry (invited).

4. The electron correlation problem in the lower part of the periodic table, Perugia (Italy), 16.04.2015, Theoretical and Computational Chemistry Lab, Università degli studi di Perugia (invited).

3. Entanglement measures and dynamic electron correlation approaches for DMRG wave functions, Siena, (Italy), 13.–15.04.2015, 3rd Molcas Developers Workshop.

2. The electron correlation problem in the lower part of the periodic table, Mariapfarr, (Austria), 22.–27.02.2015, VIIIth Workshop on Modern Methods in Quantum Chemistry (invited).

1. The electron correlation problem in the lower part of the periodic table, Zurich, (Switzerland), 15.02.2015, Physical Chemistry Colloquium at ETH (invited).

2014

10. Calculation of excitation energies for heavy-element systems (3 lectures), U Helsinki (Finland), 30th Winter School in Theoretical Chemistry: Theoretical f-Element Chemistry, 15.-18.12.2014 (invited).

9. Relativistic density matrix renormalization group, Smolenice Castle (Slovakia), 20.-24.9.2014,  11th International Conference on relativistic effects in heavy-element chemistry and physics (REHE2014) (invited).

8. Relativistic density matrix renormalization group, Vienna (Austria), 14.-18.9.2014,  50th Symposium on Theoretical Chemistry.

7. Four-component density matrix renormalization group, Zurich (Switzerland), 11.9.2014, SCS Fall meeting, University of Zurich.

6. Relativistic Density Matrix Renormalization Group, Kleedorf, Franconia (Germany), 17. – 21.08.2014, 1st Joint Seminar on Purpose-Driven Quantum Chemistry.

5. Zurich node status report – new features for Dirac, Odense (Denmark), 30.6.2014,  Annual Dirac developers’ workshop, SDU Odense.

4. Recent advances in theoretical tools for f-element chemistry, Erlangen-Nuremberg (Germany), 19.5.2014, Seminar on Theoretical Chemistry, University Erlangen-Nuremberg.

3. On the electron correlation problem in quantum chemistry, Paris (France), 14.-18.4.2014, Workshop – Numerical methods for high-dimensional problems, Ecole des Ponts Paristech (invited).

2. What could CMake do for Molcas, Alcala de Henares (Spain), 24.-26.3.2014, 2nd Molcas developers’ workshop.

1. The density matrix renormalization group in a nutshell, Odense, (Denmark), 7.3.2014, Seminar on Theoretical Chemistry, SDU Odense.

2013-2006 (selected highlights)

7. Mössbauer spectroscopy for heavy elements, Corrientes (Argentina), September 2012, 10th International Conference on relativistic effects in heavy-element chemistry and physics (REHE2012) (invited).

6. The nature of chemical bonding in f-elements: U2 revisited with full treatment of spin-orbit coupling, Sursee (Switzerland), 21.-25.8.2011, 47th Symposium on Theoretical Chemistry.

5. Does theory second experiment? A relativistic study of the isotopic field shift in rotational spectra, Dresden (Germany), March 15th 2011, German Physical Society Spring Meeting.

4. The U2 bonding puzzle – a challenge for parallel relativistic MCSCF, Centre for Theoretical and Computational Chemistry (CTCC, Norway), September 2nd 2010, University of Tromsø (Norway).

3. Prospects for ultracold molecular formation. Quantum relativistic studies of Rb-Yb and (Rb-Ba)+, Hannover (Germany), March 9 2010, Spring meeting of the German Physical Society (DPG), University of Hannover.

2. Large-Scale Parallel CI, Bogense (Denmark), August 18 2008, COMPKEM Bogensemeeting.

1. Parallelization of the Spin-Orbit-Free GASCI-Program LUCITA – Application to the (RbBa)+ molecule ion, Puhäjärvä (Estonia), December 8-10 2006, Nanoquant Young Researcher’s Meeting (invited).