Theo Juncker von Buchwald is a Researcher at the Department of Chemistry, Technical University of Denmark. His work focuses on quantum chemistry and computational methods. Current PhD Student in Computational Chemistry Active in cluster perturbation theory and electronic structure calculations His research includes: Coupled cluster singles and doubles theory Excitation energy calculations Perturbation theory applications Quantum linear response and density matrix formulations Core excited states and ionization potentials Recent publications highlight advancements in: Parallel implementations for large-scale quantum computations Variational excitation energy series Core-valence separation techniques Density matrix approaches for quantum response Hybrid quantum chemistry methods
Prof. Frits C.R. Spieksma is a full professor in the Department of Mathematics and Computer Science at Eindhoven University of Technology (TU/e) , where he leads research within the Combinatorial Optimization Group. He has held academic positions at Maastricht University, KU Leuven, and the University of British Columbia, and has been at TU/e since 2018. Education: M.Sc. in Econometrics, University of Groningen (1987) Ph.D. in Operations Research, Maastricht University (1992) Research Focus: His work lies at the intersection of combinatorial optimization and real-world applications . Key themes include: Scheduling and clustering problems, especially in sports tournaments Organ allocation optimization for Eurotransplant Assignment and transportation problems Approximation algorithms and graph-theoretic optimization Scientific Service & Leadership: Founder and ex-Chair, EURO Working Group OR in Sports Member, Steering Committees of MAPSP and MathSports International President, EURO (Association of European Operational Research Societies) Former Vice-President, IFORS Former President, Belgian Society of Operations Research (ORBEL) Editorial Boards: Associate Editor, 4OR (2015–present) Associate Editor, Journal of Quantitative Analysis in Sports (2014–present) Associate Editor, Operations Research Letters (2008–2024) Former Associate Editor, INFORMS Transactions on Education , OMEGA , Computers & Operations Research , IIE Transactions , Naval Research Logistics PhD Supervision & Mentoring: He has supervised more than 25 PhD theses at KU Leuven and TU/e, many of whom now hold academic positions worldwide. Conference & Workshop Organisation: Recent leadership roles include General Chair of IPCO 2022 (Eindhoven), organiser of Benders Day 2024 , and co-organiser of the Dagstuhl Seminar on Fairness in Scheduling and Resource Allocation (March 2025).
Theo Juncker von Buchwald serves as a Guest Researcher in the Department of Chemistry at the University of Copenhagen, located at Universitetsparken 5 in Copenhagen Ø. His research focuses on advanced computational methods in quantum chemistry, particularly developing and implementing cluster perturbation theories for molecular excitation energies and ground-state properties. His primary research interests center on Computational and Theoretical Chemistry, specializing in electronic structure theory. He develops high-accuracy quantum chemical methods including coupled cluster theory, variational excitation-energy functions, and core-valence separation techniques. His work bridges theoretical chemistry with high-performance computing, implementing parallel algorithms for large-scale molecular systems. Analysis of his four recent publications reveals a consistent research trajectory in Cluster Perturbation Theory (CPT), with increasing computational sophistication. His work demonstrates expertise in both theoretical development (variational formulations, Lagrangian approaches) and practical implementation (parallelization, GPU acceleration). Key trends include targeting CCSD/CCSDT accuracy with reduced computational cost, developing diagnostics for model reliability, and extending CPT to core-excited states for X-ray spectroscopy applications. Research Collaborations and Infrastructure: Collaborates extensively with Kurt V. Mikkelsen, Poul Jørgensen, and Jeppe Olsen Utilizes Frontier supercomputer at Oak Ridge National Laboratory Employs hybrid MPI/OpenMP parallelization with GPU acceleration Receives funding from Danish Council for Independent Research (Grants DFF-0136-00081B, DFF-10.46540/3103-00261B)
