Computers are machines. Algorithms are ideas.

Nuclear–electronic orbital second-order coupled cluster for excited states

Jonathan H. Fetherolf, Fabijan Pavošević, Sharon Hammes-Schiffer

J. Chem. Phys. 164, 044120 (2026)

Link prediction with swarms of chiral quantum walks

Gaia Forghieri, Viacheslav Dubovitskii, Matteo A. C. Rossi, Matteo G. A. Paris

arXiv:2511.14513

Fermionic Born Machines: Classical training of quantum generative models based on Fermion Sampling

Bence Bakó, Zoltán Kolarovszki, Zoltán Zimborás

arXiv:2511.13844

Improving shadow estimation with locally-optimal dual frames

Keijo Korhonen, Stefano Mangini, Joonas Malmi, Hetta Vappula, Daniel Cavalcanti

arXiv:2511.02555

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, Vijay Krishna, Leonardo Guidoni, Stefan Knecht, Martina Stella

arXiv:2508.10671

Approximate quantum circuit compilation for proton-transfer kinetics on quantum processors

Arseny Kovyrshin et al.

arXiv:2507.08996

Simulation of Fermionic circuits using Majorana Propagation

Aaron Miller, Joachim Favre, Zoë Holmes, Özlem Salehi, Rahul Chakraborty, Anton Nykänen, Zoltán Zimborás, Adam Glos, Guillermo García-Pérez

arXiv:2503.18939

Myths around quantum computation before full fault tolerance: What no-go theorems rule out and what they don't

Zoltán Zimborás et al.

arXiv:2501.05694

A generic multi-Pauli compilation framework for limited connectivity

Adam Glos, Özlem Salehi

arXiv:2412.06909

Dynamical simulations of many-body quantum chaos on a quantum computer

Laurin E. Fischer et al.

arXiv:2411.00765

Small tensor product distributed active space (STP-DAS) framework for relativistic and non-relativistic multiconfiguration calculations: Scaling from 109 on a laptop to 1012 determinants on a supercomputer

Hang Hu, Shiv Upadhyay, Lixin Lu, Andrew J. Jenkins, Tianyuan Zhang, Agam Shayit, Stefan Knecht, Xiaosong Li

Chemical Physics Reviews, 5, 041404

The advent of fully variational quantum eigensolvers using a hybrid multiresolution approach

Fabian Langkabel, Stefan Knecht, Jakob S. Kottmann

arXiv:2410.19116

Practical techniques for high-precision measurements on near-term quantum hardware and applications in molecular energy estimation

Keijo Korhonen, Hetta Vappula, Adam Glos, Marco Cattaneo, Zoltán Zimborás, Elsi-Mari Borrelli, Matteo A. C. Rossi, Guillermo García-Pérez, Daniel Cavalcanti

arXiv:2409.02575

Low variance estimations of many observables with tensor networks and informationally-complete measurements

Stefano Mangini, Daniel Cavalcanti

arXiv:2407.02923

Enhanced observable estimation through classical optimization of informationally overcomplete measurement data: Beyond classical shadows

Joonas Malmi, Keijo Korhonen, Daniel Cavalcanti, Guillermo García-Pérez

Physical Review A, 109, 062412

Estimating molecular thermal averages with the quantum equation of motion and informationally complete measurements

Daniele Morrone, N. Walter Talarico, Marco Cattaneo, Matteo A. C. Rossi

arXiv:2406.04475

Efficient and operational quantifier of non-divisibility in terms of channel discrimination

Ranieri Nery, Nadja K. Bernardes, Daniel Cavalcanti, Rafael Chaves, Cristhiano Duarte

arXiv:2405.19108

Quantum-centric strong and dynamical electron correlation: A resource-efficient second-order $N$-electron valence perturbation theory formulation for near-term quantum devices

Aaron Fitzpatrick, N. Walter Talarico, Roberto Di Remigio Eikås, Stefan Knecht

arXiv:2405.15422

Problem-informed Graphical Quantum Generative Learning

Bence Bakó, Dániel T. R. Nagy, Péter Hága, Zsófia Kallus, Zoltán Zimborás

arXiv:2405.14072

Generalized group designs: overcoming the 4-design-barrier and constructing novel unitary 2-designs in arbitrary dimensions

Ágoston Kaposi, Zoltán Kolarovszki, Adrián Solymos, Zoltán Zimborás

arXiv:2405.00919

$Δ$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, Vijay Krishna, Stefan Knecht, Fabijan Pavošević

arXiv:2404.16149

Self-Consistent Field Approach for the Variational Quantum Eigensolver: Orbital Optimization Goes Adaptive

Aaron Fitzpatrick, Anton Nykänen, N. Walter Talarico, Alessandro Lunghi, Sabrina Maniscalco, Guillermo García-Pérez, Stefan Knecht

The Journal of Physical Chemistry A, 128, 2843-2856

Scalability of quantum error mitigation techniques: from utility to advantage

Sergey N. Filippov, Sabrina Maniscalco, Guillermo García-Pérez

arXiv:2403.13542

Transfer and routing of Gaussian states through quantum complex networks with and without community structure

Markku Hahto, Johannes Nokkala, Guillermo García-Pérez, Sabrina Maniscalco, Jyrki Piilo

arXiv:2403.05623

Piquasso: A Photonic Quantum Computer Simulation Software Platform

Zoltán Kolarovszki et al.

arXiv:2403.04006

Treespilation: Architecture- and State-Optimised Fermion-to-Qubit Mappings

Aaron Miller, Adam Glos, Zoltán Zimborás

arXiv:2403.03992

Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques

Erika Magnusson, Aaron Fitzpatrick, Stefan Knecht, Martin Rahm, Werner Dobrautz

arXiv:2402.16659

Hamiltonian-oriented homotopy quantum approximate optimization algorithm

Akash Kundu, Ludmila Botelho, Adam Glos

Physical Review A, 109, 022611

Tensor network noise characterization for near-term quantum computers

Stefano Mangini, Marco Cattaneo, Daniel Cavalcanti, Sergei Filippov, Matteo A. C. Rossi, Guillermo García-Pérez

arXiv:2402.08556

Batched Line Search Strategy for Navigating through Barren Plateaus in Quantum Circuit Training

Jakab Nádori, Gregory Morse, Barna Fülöp Villám, Zita Majnay-Takács, Zoltán Zimborás, Péter Rakyta

arXiv:2402.05227

Calculating the many-body density of states on a digital quantum computer

Alessandro Summer, Cecilia Chiaracane, Mark T. Mitchison, John Goold

Physical Review Research, 6, 013106

Quantum Many-Body Scars in Dual-Unitary Circuits

Leonard Logarić, Shane Dooley, Silvia Pappalardi, John Goold

Physical Review Letters, 132, 010401

Classification and transformations of quantum circuit decompositions for permutation operations

Ankit Khandelwal, Handy Kurniawan, Shraddha Aangiras, Özlem Salehi, Adam Glos

arXiv:2312.11644

The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

Erik Rosendahl Kjellgren, Peter Reinholdt, Aaron Fitzpatrick, Walter N. Talarico, Phillip W. K. Jensen, Stephan P. A. Sauer, Sonia Coriani, Stefan Knecht, Jacob Kongsted

arXiv:2312.01926

Disease Gene Prioritization With Quantum Walks

Harto Saarinen, Mark Goldsmith, Rui-Sheng Wang, Joseph Loscalzo, Sabrina Maniscalco

arXiv:2311.05486

Variational quantum eigensolver boosted by adiabatic connection

Mikuláš Matoušek, Katarzyna Pernal, Fabijan Pavošević, Libor Veis

arXiv:2310.05906

Simulating polaritonic ground states on noisy quantum devices

Mohammad Hassan, Fabijan Pavošević, Derek S. Wang, Johannes Flick

arXiv:2310.02100

Toward Accurate Post-Born-Oppenheimer Molecular Simulations on Quantum Computers: An Adaptive Variational Eigensolver with Nuclear-Electronic Frozen Natural Orbitals

Anton Nykänen et al.

arXiv:2310.01302

Unitary Coupled-Cluster for Quantum Computation of Molecular Properties in a Strong Magnetic Field

Tanner Culpitt, Erik I. Tellgren, Fabijan Pavosevic

arXiv:2309.12240

High performance Boson Sampling simulation via data-flow engines

Gregory Morse, Tomasz Rybotycki, Ágoston Kaposi, Zoltán Kolarovszki, Uroš Stojčić, Tamás Kozsik, Oskar Mencer, Michał Oszmaniec, Zoltán Zimborás, Péter Rakyta

arXiv:2309.07027

Self-consistent quantum measurement tomography based on semidefinite programming

Marco Cattaneo, Matteo A. C. Rossi, Keijo Korhonen, Elsi-Mari Borrelli, Guillermo García-Pérez, Zoltán Zimborás, Daniel Cavalcanti

Physical Review Research, 5, 033154

Spin-Flip Unitary Coupled Cluster Method: Toward Accurate Description of Strong Electron Correlation on Quantum Computers

Fabijan Pavošević, Ivano Tavernelli, Angel Rubio

The Journal of Physical Chemistry Letters, 14, 7876-7882

Bonsai Algorithm: Grow Your Own Fermion-to-Qubit Mappings

Aaron Miller, Zoltán Zimborás, Stefan Knecht, Sabrina Maniscalco, Guillermo García-Pérez

PRX Quantum, 4, 030314

Scalable tensor-network error mitigation for near-term quantum computing

Sergei Filippov, Matea Leahy, Matteo A. C. Rossi, Guillermo García-Pérez

arXiv:2307.11740

Evidence of Kardar-Parisi-Zhang scaling on a digital quantum simulator

Nathan Keenan, Niall F. Robertson, Tara Murphy, Sergiy Zhuk, John Goold

npj Quantum Information, 9, 72

Towards quantum-enabled cell-centric therapeutics

Saugata Basu et al.

arXiv:2307.05734

Long-time relaxation of a finite spin bath linearly coupled to a qubit

Jukka P. Pekola, Bayan Karimi, Marco Cattaneo, Sabrina Maniscalco

arXiv:2305.08692

Experimentally accessible nonseparability criteria for multipartite-entanglement-structure detection

Guillermo García-Pérez, Oskari Kerppo, Matteo A. C. Rossi, Sabrina Maniscalco

Physical Review Research, 5, 013226

Variational Gibbs State Preparation on NISQ devices

Mirko Consiglio, Jacopo Settino, Andrea Giordano, Carlo Mastroianni, Francesco Plastina, Salvatore Lorenzo, Sabrina Maniscalco, John Goold, Tony J. G. Apollaro

arXiv:2303.11276

Quantum Simulation of Dissipative Collective Effects on Noisy Quantum Computers

Marco Cattaneo, Matteo A.C. Rossi, Guillermo García-Pérez, Roberta Zambrini, Sabrina Maniscalco

PRX Quantum, 4, 010324

Efficient qudit based scheme for photonic quantum computing

Márton Karácsony, László Oroszlány, Zoltán Zimborás

arXiv:2302.07357

Local quantum overlapping tomography

Bruna G. M. Araújo, Márcio M. Taddei, Daniel Cavalcanti, Antonio Acín

Physical Review A, 106, 062441

Matrix product channel: Variationally optimized quantum tensor network to mitigate noise and reduce errors for the variational quantum eigensolver

Sergey Filippov, Boris Sokolov, Matteo A. C. Rossi, Joonas Malmi, Elsi-Mari Borrelli, Daniel Cavalcanti, Sabrina Maniscalco, Guillermo García-Pérez

arXiv:2212.10225

Mitigating the measurement overhead of ADAPT-VQE with optimised informationally complete generalised measurements

Anton Nykänen, Matteo A. C. Rossi, Elsi-Mari Borrelli, Sabrina Maniscalco, Guillermo García-Pérez

arXiv:2212.09719

Spatial search by continuous-time quantum walks on renormalized Internet networks

Joonas Malmi, Matteo A. C. Rossi, Guillermo García-Pérez, Sabrina Maniscalco

Physical Review Research, 4, 043185

Steering-based randomness certification with squeezed states and homodyne measurements

Marie Ioannou, Bradley Longstaff, Mikkel V. Larsen, Jonas S. Neergaard-Nielsen, Ulrik L. Andersen, Daniel Cavalcanti, Nicolas Brunner, Jonatan Bohr Brask

Physical Review A, 106, 042414

Prog-QAOA: Framework for resource-efficient quantum optimization through classical programs

Bence Bakó, Adam Glos, Özlem Salehi, Zoltán Zimborás

arXiv:2209.03386

Adaptive POVM implementations and measurement error mitigation strategies for near-term quantum devices

Adam Glos, Anton Nykänen, Elsi-Mari Borrelli, Sabrina Maniscalco, Matteo A. C. Rossi, Zoltán Zimborás, Guillermo García-Pérez

arXiv:2208.07817

Relativistic Kramers-Unrestricted Exact-Two-Component Density Matrix Renormalization Group

Chad E. Hoyer, Hang Hu, Lixin Lu, Stefan Knecht, Xiaosong Li

The Journal of Physical Chemistry A, 126, 5011-5020

Quantifying Electron Entanglement Faithfully

Lexin Ding, Zoltan Zimboras, Christian Schilling

arXiv:2207.03377

Combining the in-medium similarity renormalization group with the density matrix renormalization group: Shell structure and information entropy

A. Tichai, S. Knecht, A. T. Kruppa, Ö. Legeza, C. P. Moca, A. Schwenk, M. A. Werner, G. Zarand

arXiv:2207.01438

Virtual linear map algorithm for classical boost in near-term quantum computing

Guillermo García-Pérez, Elsi-Mari Borrelli, Matea Leahy, Joonas Malmi, Sabrina Maniscalco, Matteo A. C. Rossi, Boris Sokolov, Daniel Cavalcanti

arXiv:2207.01360

Quantum network medicine: rethinking medicine with network science and quantum algorithms

Sabrina Maniscalco et al.

arXiv:2206.12405

Learning to Measure: Adaptive Informationally Complete Generalized Measurements for Quantum Algorithms

Guillermo García-Pérez, Matteo A.C. Rossi, Boris Sokolov, Francesco Tacchino, Panagiotis Kl. Barkoutsos, Guglielmo Mazzola, Ivano Tavernelli, Sabrina Maniscalco

PRX Quantum, 2, 040342