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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…