Theo Juncker von Buchwald

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)