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Fionn Malone

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    Preview abstract Stopping power is the rate at which a material absorbs the kinetic energy of a charged particle passing through it - one of many properties needed over a wide range of thermodynamic conditions in modeling inertial fusion implosions. First-principles stopping calculations are classically challenging because they involve the dynamics of large electronic systems far from equilibrium, with accuracies that are particularly difficult to constrain and assess in the warm-dense conditions preceding ignition. Here, we describe a protocol for using a fault-tolerant quantum computer to calculate stopping power from a first-quantized representation of the electrons and projectile. Our approach builds upon the electronic structure block encodings of Su et al. [PRX Quantum 2, 040332 2021], adapting and optimizing those algorithms to estimate observables of interest from the non-Born-Oppenheimer dynamics of multiple particle species at finite temperature. We also work out the constant factors associated with a novel implementation of a high order Trotter approach to simulating a grid representation of these systems. Ultimately, we report logical qubit requirements and leading-order Toffoli costs for computing the stopping power of various projectile/target combinations relevant to interpreting and designing inertial fusion experiments. We estimate that scientifically interesting and classically intractable stopping power calculations can be quantum simulated with roughly the same number of logical qubits and about one hundred times more Toffoli gates than is required for state-of-the-art quantum simulations of industrially relevant molecules such as FeMoCo or P450. View details
    Fault-Tolerant Quantum Simulation of Materials Using Bloch Orbitals
    Dominic Berry
    Alec White
    Eugene DePrince III
    Sabrina Sicolo
    Michael Kuehn
    Michael Kaicher
    Joonho Lee
    PRX Quantum, vol. 4 (2023), pp. 040303
    Preview abstract The simulation of chemistry is among the most promising applications of quantum computing. However, most prior work exploring algorithms for block encoding, time evolving, and sampling in the eigenbasis of electronic structure Hamiltonians has either focused on modeling finite-sized systems, or has required a large number of plane-wave basis functions. In this work, we extend methods for quantum simulation with Bloch orbitals constructed from symmetry-adapted atom-centered orbitals so that one can model periodic ab initio Hamiltonians using only a modest number of basis functions. We focus on adapting existing algorithms based on combining qubitization with tensor factorizations of the Coulomb operator. Significant modifications of those algorithms are required to obtain an asymptotic speedup leveraging translational (or, more broadly, Abelian) symmetries. We implement block encodings using known tensor factorizations and a new Bloch orbital form of tensor hypercontraction. Finally, we estimate the resources required to deploy our algorithms to classically challenging model materials relevant to the chemistry of lithium nickel oxide battery cathodes within the surface code. We find that even with these improvements, the quantum runtime of these algorithms is on the order of thousands of days and further algorithmic improvements are required to make realistic quantum simulation of materials practical. View details
    Purification-Based Quantum Error Mitigation of Pair-Correlated Electron Simulations
    Thomas E O'Brien
    Gian-Luca R. Anselmetti
    Fotios Gkritsis
    Vincent Elfving
    Stefano Polla
    William J. Huggins
    Oumarou Oumarou
    Kostyantyn Kechedzhi
    Dmitry Abanin
    Rajeev Acharya
    Igor Aleiner
    Richard Ross Allen
    Trond Ikdahl Andersen
    Kyle Anderson
    Markus Ansmann
    Frank Carlton Arute
    Kunal Arya
    Juan Atalaya
    Michael Blythe Broughton
    Bob Benjamin Buckley
    Alexandre Bourassa
    Leon Brill
    Tim Burger
    Nicholas Bushnell
    Jimmy Chen
    Yu Chen
    Benjamin Chiaro
    Desmond Chun Fung Chik
    Josh Godfrey Cogan
    Roberto Collins
    Paul Conner
    William Courtney
    Alex Crook
    Ben Curtin
    Ilya Drozdov
    Andrew Dunsworth
    Daniel Eppens
    Lara Faoro
    Edward Farhi
    Reza Fatemi
    Ebrahim Forati
    Brooks Riley Foxen
    William Giang
    Dar Gilboa
    Alejandro Grajales Dau
    Steve Habegger
    Michael C. Hamilton
    Sean Harrington
    Jeremy Patterson Hilton
    Trent Huang
    Ashley Anne Huff
    Sergei Isakov
    Justin Thomas Iveland
    Cody Jones
    Pavol Juhas
    Marika Kieferova
    Andrey Klots
    Alexander Korotkov
    Fedor Kostritsa
    John Mark Kreikebaum
    Dave Landhuis
    Pavel Laptev
    Kim Ming Lau
    Lily MeeKit Laws
    Joonho Lee
    Kenny Lee
    Alexander T. Lill
    Wayne Liu
    Orion Martin
    Trevor Johnathan Mccourt
    Anthony Megrant
    Xiao Mi
    Masoud Mohseni
    Shirin Montazeri
    Alexis Morvan
    Ramis Movassagh
    Wojtek Mruczkiewicz
    Charles Neill
    Ani Nersisyan
    Michael Newman
    Jiun How Ng
    Murray Nguyen
    Alex Opremcak
    Andre Gregory Petukhov
    Rebecca Potter
    Kannan Aryaperumal Sankaragomathi
    Christopher Schuster
    Mike Shearn
    Aaron Shorter
    Vladimir Shvarts
    Jindra Skruzny
    Vadim Smelyanskiy
    Clarke Smith
    Rolando Diego Somma
    Doug Strain
    Marco Szalay
    Alfredo Torres
    Guifre Vidal
    Jamie Yao
    Ping Yeh
    Juhwan Yoo
    Grayson Robert Young
    Yaxing Zhang
    Ningfeng Zhu
    Christian Gogolin
    Nature Physics (2023)
    Preview abstract An important measure of the development of quantum computing platforms has been the simulation of increasingly complex physical systems. Prior to fault-tolerant quantum computing, robust error mitigation strategies are necessary to continue this growth. Here, we study physical simulation within the seniority-zero electron pairing subspace, which affords both a computational stepping stone to a fully correlated model, and an opportunity to validate recently introduced ``purification-based'' error-mitigation strategies. We compare the performance of error mitigation based on doubling quantum resources in time (echo verification) or in space (virtual distillation), on up to 20 qubits of a superconducting qubit quantum processor. We observe a reduction of error by one to two orders of magnitude below less sophisticated techniques (e.g. post-selection); the gain from error mitigation is seen to increase with the system size. Employing these error mitigation strategies enables the implementation of the largest variational algorithm for a correlated chemistry system to-date. Extrapolating performance from these results allows us to estimate minimum requirements for a beyond-classical simulation of electronic structure. We find that, despite the impressive gains from purification-based error mitigation, significant hardware improvements will be required for classically intractable variational chemistry simulations. View details
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