From the 1 of 3 linked papers with an AI index.
3 papers
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 PavoÅ¡eviÄ +4
The paper introduces a semi‑automated workflow that combines atomic orbital projections with orbital entropy analysis to select balanced active spaces for multi‑reference quantum c…
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…
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…