3k citations · 7.4k across the 49 of their papers we have counts for
50 papers
Polynomial-time exact diagonalization via sparse guided eigenwalks
Zachary E. Chin, Mario Motta, Javier Robledo Moreno +3
Computing quantum ground states is generically difficult, but additional structure can sometimes allow diagonalization to be recast as a more feasible problem. For example, when th…
Observation of Improved Accuracy over Classical Sparse Ground-State Solvers using a Quantum Computer
William Kirby, Bibek Pokharel, Javier Robledo Moreno +25
Demonstrating quantum advantage over classical algorithms for ground state energy problems is an outstanding open problem in quantum computation. We experimentally demonstrate that…
Scaling Sample-Based Quantum Diagonalization on GPU-Accelerated Systems using OpenMP Offload
Robert Walkup, Juha Jäykkä, Igor Pasichnyk +14
Hybrid quantum-HPC algorithms advance research by delegating complex tasks to quantum processors and using HPC systems to orchestrate workflows and complementary computations. Samp…
Molecular Quantum Computations on a Protein
Akhil Shajan, Danil Kaliakin, Fangchun Liang +7
This work presents the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow…
Shallow-circuit Supervised Learning on a Quantum Processor
Luca Candelori, Swarnadeep Majumder, Antonio Mezzacapo +6
Quantum computing has long promised transformative advances in data analysis, yet practical quantum machine learning has remained elusive due to fundamental obstacles such as a ste…
Adiabatic state preparation from general initial states
Bryce Fuller, Mario Motta, Stuart M. Harwood +4
A variety of quantum computing algorithms exist for the preparation of approximate Hamiltonian ground states. A natural and important question is how these ground-state approximati…
Closed-loop calculations of electronic structure on a quantum processor and a classical supercomputer at full scale
Tomonori Shirakawa, Javier Robledo-Moreno, Toshinari Itoko +18
Quantum computers must operate in concert with classical computers to deliver on the promise of quantum advantage for practical problems. To achieve that, it is important to unders…
Quantum chemistry with provable convergence via randomized sample-based Krylov quantum diagonalization
Samuele Piccinelli, Alberto Baiardi, Stefano Barison +12
Quantum algorithms based on classical processing of individual samples have recently emerged as a promising route to perform large-scale quantum-chemical calculations on pre-fault-…
Non-equilibrium thermodynamics of precision through a quantum-centric computation
Mario Motta, Antonio Mezzacapo, Giacomo Guarnieri
Thermodynamic uncertainty relations (TURs) are a set of inequalities expressing a fundamental trade-off between precision and dissipation in non-equilibrium classical and quantum t…
Scaling active spaces in simulations of surface reactions through sample-based quantum diagonalization
Marco Antonio Barroca, Tanvi Gujarati, Vidushi Sharma +6
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schrödinger equation for reagent and product states of mo…
Computing band gaps of periodic materials via sample-based quantum diagonalization
Alan Duriez, Pamela C. Carvalho, Marco Antonio Barroca +7
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functiona…
Improved Quantum Computation using Operator Backpropagation
Bryce Fuller, Minh C. Tran, Danylo Lykov +10
Decoherence of quantum hardware is currently limiting its practical applications. At the same time, classical algorithms for simulating quantum circuits have progressed substantial…
Quantum-Centric Algorithm for Sample-Based Krylov Diagonalization
Jeffery Yu, Javier Robledo Moreno, Joseph T. Iosue +17
Approximating the ground state of many-body systems is a key computational bottleneck underlying important applications in physics and chemistry. The most widely known quantum algo…
Towards quantum-centric simulations of extended molecules: sample-based quantum diagonalization enhanced with density matrix embedding theory
Akhil Shajan, Danil Kaliakin, Abhishek Mitra +9
Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum em…
Accurate quantum-centric simulations of supramolecular interactions
Danil Kaliakin, Akhil Shajan, Javier Robledo Moreno +9
We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and metha…
Diagonalization of large many-body Hamiltonians on a quantum processor
Nobuyuki Yoshioka, Mirko Amico, William Kirby +16
The estimation of low energies of many-body systems is a cornerstone of computational quantum sciences. Variational quantum algorithms can be used to prepare ground states on pre-f…
Chemistry Beyond the Scale of Exact Diagonalization on a Quantum-Centric Supercomputer
Javier Robledo-Moreno, Mario Motta, Holger Haas +14
A universal quantum computer can simulate diverse quantum systems, with electronic structure for chemistry offering challenging problems for practical use cases around the hundred-…
Robust Error Accumulation Suppression for Quantum Circuits
Tatsuki Odake, Philip Taranto, Nobuyuki Yoshioka +4
We present a \textit{robust error accumulation suppression} (\textbf{REAS}) technique to manage errors in quantum computers. Our method reduces the accumulation of errors in any qu…
Practical Benchmarking of Randomized Measurement Methods for Quantum Chemistry Hamiltonians
Arkopal Dutt, William Kirby, Rudy Raymond +4
Many hybrid quantum-classical algorithms for the application of ground state energy estimation in quantum chemistry involve estimating the expectation value of a molecular Hamilton…
Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
Yuri Alexeev, Maximilian Amsler, Paul Baity +124
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of e…
Subspace methods for electronic structure simulations on quantum computers
Mario Motta, William Kirby, Ieva Liepuoniute +7
Quantum subspace methods (QSMs) are a class of quantum computing algorithms where the time-independent Schrodinger equation for a quantum system is projected onto a subspace of the…
Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysis
Dimitar Trenev, Pauline J Ollitrault, Stuart M. Harwood +4
Accurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, the vibrational structure problem with…
Quantum Computing for High-Energy Physics: State of the Art and Challenges. Summary of the QC4HEP Working Group
Alberto Di Meglio, Karl Jansen, Ivano Tavernelli +43
Quantum computers offer an intriguing path for a paradigmatic change of computing in the natural sciences and beyond, with the potential for achieving a so-called quantum advantage…
Conditions for a quadratic quantum speedup in nonlinear transforms with applications to energy contract pricing
Gabriele Agliardi, Corey O'Meara, Kavitha Yogaraj +8
Computing nonlinear functions over multilinear forms is a general problem with applications in risk analysis. For instance in the domain of energy economics, accurate and timely ri…