3 papers
quant-ph2026
Scalable quantum circuit generation for iterative ground state approximation using Majorana Propagation
Rahul Chakraborty, Aaron Miller, Anton Nykänen +6
We introduce the Adaptive Derivative-Assembled Pseudo-Trotter ansatz Variational Majorana Propagation Eigensolver (ADAPT-VMPE), a quantum-inspired classical algorithm that exploits…
physics.chem-ph2026
Data-Efficient Active Learning Discovery of Transition Metal Photosensitizers for Type I Photodynamic Therapy
Alessio Fallani, Pi A. B. Haase, Julianne F. F. Eckert +4
Transition-metal complexes (TMCs) are promising photosensitizers for Type~I photodynamic therapy (PDT), where electron-transfer processes can generate reactive oxygen species under…
physics.chem-ph2025
AEGISS -- Atomic orbital and Entropy-based Guided Inference for Space Selection -- A novel semi-automated active space selection workflow for quantum chemistry and quantum computing applications
Fabio Tarocco, Pi A. B. Haase, Fabijan Pavošević +4
The selection of a balanced active space is a critical step in multi-reference quantum chemistry calculations, particularly for systems with strong electron correlation. Likewise,…