20 citations · 29 across the 10 of their papers we have counts for
10 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…
Toward Accurate Post-Born-Oppenheimer Molecular Simulations on Quantum Computers: An Adaptive Variational Eigensolver with Nuclear-Electronic Frozen Natural Orbitals
Anton Nykänen, Aaron Miller, Walter Talarico +11
Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approa…
Catalysis in Click Chemistry Reactions Controlled by Cavity Quantum Vacuum Fluctuations: The Case of endo/exo Diels-Alder Reaction
Fabijan Pavošević, Robert L. Smith, Angel Rubio
Achieving control over chemical reaction's rate and stereoselectivity realizes one of the Holy Grails in chemistry that can revolutionize chemical and pharmaceutical industries. St…
Automatic differentiation for coupled cluster methods
Fabijan Pavošević, Sharon Hammes-Schiffer
Automatic differentiation is a tool for numerically calculating derivatives of a given function up to machine precision. This tool is useful for quantum chemistry methods, which re…
Explicitly correlated formalism for second-order single-particle Green's function
Fabijan Pavošević, Chong Peng, J. V. Ortiz +1
We present an explicitly correlated formalism for the second-order single-particle Green's function method (GF2-F12) that does not assume the popular diagonal approximation, and de…