20 citations · 27 across the 8 of their papers we have counts for
9 papers
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…
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,…
Approximate quantum circuit compilation for proton-transfer kinetics on quantum processors
Arseny Kovyrshin, Dilhan Manawadu, Edoardo Altamura +15
Proton transfer reactions are fundamental to many chemical and biological systems, where quantum effects such as tunneling, delocalization, and zero-point motion play key kinetic c…
Origin of the insulating and superconducting phases in molecular solid -(BEDT-TTF)Cu(CN)
Dongbin Shin, Fabijan Pavošević, Nicolas Tancogne-Dejean +3
Recent studies of organic molecular solids are highlighted by their complex phase diagram and light-induced phenomena, such as Mott insulator, spin liquid phase, and superconductiv…
ADAPT-VQE: Toward Accurate Calculation of Excitation Energies on Quantum Computers for BODIPY Molecules With Application in Photodynamic Therapy
Anton Nykänen, Leander Thiessen, Elsi-Mari Borrelli +3
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate pre…