Nicholas Rubin
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Fast electronic structure quantum simulation by spectrum amplification
Guang Hao Low
Robbie King
Dominic Berry
Qiushi Han
Albert Eugene DePrince III
Alec White
Rolando Somma
arXiv:2502.15882 (2025)
Preview abstract
The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block-encodings of the Hamiltonian. A natural challenge of these methods is the degree to which block-encoding costs can be reduced. We address this challenge through the technique of spectrum amplification, which magnifies the spectrum of the low-energy states of Hamiltonians that can be expressed as sums of squares. Spectrum amplification enables estimating ground-state energies with significantly improved cost scaling in the block encoding normalization factor $\Lambda$ to just $\sqrt{2\Lambda E_{\text{gap}}}$, where $E_{\text{gap}} \ll \Lambda$ is the lowest energy of the sum-of-squares Hamiltonian. To achieve this, we show that sum-of-squares representations of the electronic structure Hamiltonian are efficiently computable by a family of classical simulation techniques that approximate the ground-state energy from below. In order to further optimize, we also develop a novel factorization that provides a trade-off between the two leading Coulomb integral factorization schemes-- namely, double factorization and tensor hypercontraction-- that when combined with spectrum amplification yields a factor of 4 to 195 speedup over the state of the art in ground-state energy estimation for models of Iron-Sulfur complexes and a CO$_{2}$-fixation catalyst.
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The Grand Challenge of Quantum Applications
Robbie King
Bill Huggins
Guang Hao Low
Tom O'Brien
arXiv:2511.09124 (2025)
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This perspective outlines promising pathways and critical obstacles on the road to developing useful quantum computing applications, drawing on insights from the Google Quantum AI team. We propose a five-stage framework for this process, spanning from theoretical explorations of quantum advantage to the practicalities of compilation and resource estimation. For each stage, we discuss key trends, milestones, and inherent scientific and sociological impediments. We argue that two central stages -- identifying concrete problem instances expected to exhibit quantum advantage, and connecting such problems to real-world use cases -- represent essential and currently under-resourced challenges. Throughout, we touch upon related topics, including the promise of generative artificial intelligence for aspects of this research, criteria for compelling demonstrations of quantum advantage, and the future of compilation as we enter the era of early fault-tolerant quantum computing.
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Rapid Initial-State Preparation for the Quantum Simulation of Strongly Correlated Molecules
Dominic Berry
Yu Tong
Alec White
Tae In Kim
Lin Lin
Seunghoon Lee
Garnet Chan
PRX Quantum, 6 (2025), pp. 020327
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Studies on quantum algorithms for ground-state energy estimation often assume perfect ground-state preparation; however, in reality the initial state will have imperfect overlap with the true ground state. Here, we address that problem in two ways: by faster preparation of matrix-product-state (MPS) approximations and by more efficient filtering of the prepared state to find the ground-state energy. We show how to achieve unitary synthesis with a Toffoli complexity about 7 × lower than that in prior work and use that to derive a more efficient MPS-preparation method. For filtering, we present two different approaches: sampling and binary search. For both, we use the theory of window functions to avoid large phase errors and minimize the complexity. We find that the binary-search approach provides better scaling with the overlap at the cost of a larger constant factor, such that it will be preferred for overlaps less than about 0.003. Finally, we estimate the total resources to perform ground-state energy estimation of Fe-S cluster systems, including the FeMo cofactor by estimating the overlap of different MPS initial states with potential ground states of the FeMo cofactor using an extrapolation procedure. With a modest MPS bond dimension of 4000, our procedure produces an estimate of approximately 0.9 overlap squared with a candidate ground state of the FeMo cofactor, producing a total resource estimate of 7.3e10 Toffoli gates; neglecting the search over candidates and assuming the accuracy of the extrapolation, this validates prior estimates that have used perfect ground-state overlap. This presents an example of a practical path to prepare states of high overlap in a challenging-to-compute chemical system.
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The FLuid Allocation of Surface Code Qubits (FLASQ) Cost Model for Early Fault-Tolerant Quantum Algorithms
Bill Huggins
Amanda Xu
Matthew Harrigan
Christopher Kang
Guang Hao Low
Austin Fowler
arXiv:2511.08508 (2025)
Preview abstract
Holistic resource estimates are essential for guiding the development of fault-tolerant quantum algorithms and the computers they will run on. This is particularly true when we focus on highly-constrained early fault-tolerant devices. Many attempts to optimize algorithms for early fault-tolerance focus on simple metrics, such as the circuit depth or T-count. These metrics fail to capture critical overheads, such as the spacetime cost of Clifford operations and routing, or miss they key optimizations. We propose the FLuid Allocation of Surface code Qubits (FLASQ) cost model, tailored for architectures that use a two-dimensional lattice of qubits to implement the two-dimensional surface code. FLASQ abstracts away the complexity of routing by assuming that ancilla space and time can be fluidly rearranged, allowing for the tractable estimation of spacetime volume while still capturing important details neglected by simpler approaches. At the same time, it enforces constraints imposed by the circuit's measurement depth and the processor's reaction time. We apply FLASQ to analyze the cost of a standard two-dimensional lattice model simulation, finding that modern advances (such as magic state cultivation and the combination of quantum error correction and mitigation) reduce both the time and space required for this task by an order of magnitude compared with previous estimates. We also analyze the Hamming weight phasing approach to synthesizing parallel rotations, revealing that despite its low T-count, the overhead from imposing a 2D layout and from its use of additional ancilla qubits will make it challenging to benefit from in early fault-tolerance. We hope that the FLASQ cost model will help to better align early fault-tolerant algorithmic design with actual hardware realization costs without demanding excessive knowledge of quantum error correction from quantum algorithmists.
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Faster electronic structure quantum simulation by spectrum amplification
Guang Hao Low
Robbie King
Dominic Berry
Qiushi Han
Albert Eugene DePrince III
Alec White
Rolando Somma
Physical Review X, 15 (2025), pp. 041016
Preview abstract
The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block encodings of the Hamiltonian. A natural challenge of these methods is the degree to which block-encoding costs can be reduced. We address this challenge through the technique of spectral amplification, which magnifies the spectrum of the low-energy states of Hamiltonians that can be expressed as sums of squares. Spectral amplification enables estimating ground-state energies with significantly improved cost scaling in the block encoding normalization factor Λ to just √2Λ𝐸gap, where 𝐸gap ≪Λ is the lowest energy of the sum-of-squares Hamiltonian. To achieve this, we show that sum-of-squares representations of the electronic structure Hamiltonian are efficiently computable by a family of classical simulation techniques that approximate the ground-state energy from below. In order to further optimize, we also develop a novel factorization that provides a trade-off between the two leading Coulomb integral factorization schemes—namely, double factorization and tensor hypercontraction—that when combined with spectral amplification yields a factor of 4 to 195 speedup over the state of the art in ground-state energy estimation for models of iron-sulfur complexes and a CO2-fixation catalyst.
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We introduce sum-of-squares spectral amplification (SOSSA), a framework for improving quantum simulation algorithms relevant to low-energy problems. SOSSA first represents the Hamiltonian as a sum-of-squares and then applies spectral amplification to amplify the low-energy spectrum. The sum-of-squares representation can be obtained using semidefinite programming. We show that SOSSA can improve the efficiency of traditional methods in several simulation tasks involving low-energy states. Specifically, we provide fast quantum algorithms for energy and phase estimation that improve over the state-of-the-art in both query and gate complexities, complementing recent results on fast time evolution of low-energy states. To further illustrate the power of SOSSA, we apply it to the Sachdev-Ye-Kitaev model, a representative strongly correlated system, where we demonstrate asymptotic speedups by a factor of the square root of the system size. Notably, SOSSA was recently used in [G.H. Low \textit{et al.}, arXiv:2502.15882 (2025)] to achieve state-of-art costs for phase estimation of real-world quantum chemistry systems.
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Faster electronic structure quantum simulation by spectrum amplification
Guang Hao Low
Robbie King
Alec White
Rolando Somma
Dominic Berry
Qiushi Han
Albert Eugene DePrince III
arXiv (2025) (to appear)
Preview abstract
We discover that many interesting electronic structure Hamiltonians have a compact and close-to-frustration-free sum-of-squares representation with a small energy gap. We show that this gap enables spectrum amplification in estimating ground state energies, which improves the cost scaling of previous approaches from the block-encoding normalization factor $\lambda$ to just $\sqrt{\lambda E_{\text{gap}}}$. For any constant-degree polynomial basis of fermionic operators, a sum-of-squares representation with optimal gap can be efficiently computed using semi-definite programming. Although the gap can be made arbitrarily small with an exponential-size basis, we find that the degree-$2$ spin-free basis in combination with approximating two-body interactions by a new Double-Factorized (DF) generalization of Tensor-Hyper-Contraction (THC) gives an excellent balance of gap, $\lambda$, and block-encoding costs. For classically-hard FeMoco complexes -- candidate applications for first useful quantum advantage -- this combination improves the Toffoli gates cost of the first estimates with DF [Phys. Rev. Research 3, 033055] or THC [PRX Quantum 2, 030305] by over two orders of magnitude.
https://drive.google.com/file/d/1hw4zFv_X0GeMpE4et6SS9gAUM9My98iJ/view?usp=sharing
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Drug Design on Quantum Computers
Raffaele Santagati
Alán Aspuru-Guzik
Matthias Degroote
Leticia Gonzalez
Elica Kyoseva
Nikolaj Moll
Markus Oppel
Robert Parrish
Michael Streif
Christofer Tautermann
Horst Weiss
Nathan Wiebe
Clemens Utschig-Utschig
Nature Physics (2024)
Preview abstract
The promised industrial applications of quantum computers often rest on their anticipated ability to perform accurate, efficient quantum chemical calculations. Computational drug discovery relies on accurate predictions of how candidate drugs interact with their targets in a cellular environment involving several thousands of atoms at finite temperatures. Although quantum computers are still far from being used as daily tools in the pharmaceutical industry, here we explore the challenges and opportunities of applying quantum computers to drug design. We discuss where these could transform industrial research and identify the substantial further developments needed to reach this goal.
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Expressing and Analyzing Quantum Algorithms with Qualtran
Charles Yuan
Anurudh Peduri
arXiv::2409.04643 (2024)
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Quantum computing's transition from theory to reality has spurred the need for novel software tools to manage the increasing complexity, sophistication, toil, and chance for error of quantum algorithm development. We present Qualtran, an open-source library for representing and analyzing quantum algorithms. Using carefully chosen abstractions and data structures, we can simulate and test algorithms, automatically generate information-rich diagrams, and tabulate resource requirements. Qualtran offers a \emph{standard library} of algorithmic building blocks that are essential for modern cost-minimizing compilations. Its capabilities are showcased through the re-analysis of key algorithms in Hamiltonian simulation, chemistry, and cryptography. The resulting architecture-independent resource counts can be forwarded to our implementation of cost models to estimate physical costs like wall-clock time and number of physical qubits assuming a surface-code architecture. Qualtran provides a foundation for explicit constructions and reproducible analysis, fostering greater collaboration within the quantum algorithm development community. We believe tools like Qualtran will accelerate progress in the field.
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Stable quantum-correlated many-body states through engineered dissipation
Xiao Mi
Alexios Michailidis
Sara Shabani
Jerome Lloyd
Rajeev Acharya
Igor Aleiner
Trond Andersen
Markus Ansmann
Frank Arute
Kunal Arya
Abe Asfaw
Juan Atalaya
Gina Bortoli
Alexandre Bourassa
Leon Brill
Michael Broughton
Bob Buckley
Tim Burger
Nicholas Bushnell
Jimmy Chen
Benjamin Chiaro
Desmond Chik
Charina Chou
Josh Cogan
Roberto Collins
Paul Conner
William Courtney
Alex Crook
Ben Curtin
Alejo Grajales Dau
Dripto Debroy
ILYA Drozdov
Andrew Dunsworth
Lara Faoro
Edward Farhi
Reza Fatemi
Vinicius Ferreira
Ebrahim Forati
Austin Fowler
Brooks Foxen
Élie Genois
William Giang
Dar Gilboa
Raja Gosula
Steve Habegger
Michael Hamilton
Monica Hansen
Sean Harrington
Paula Heu
Markus Hoffmann
Trent Huang
Ashley Huff
Bill Huggins
Sergei Isakov
Justin Iveland
Cody Jones
Pavol Juhas
Kostyantyn Kechedzhi
Marika Kieferova
Alexei Kitaev
Andrey Klots
Alexander Korotkov
Fedor Kostritsa
John Mark Kreikebaum
Dave Landhuis
Pavel Laptev
Kim Ming Lau
Lily Laws
Joonho Lee
Kenny Lee
Yuri Lensky
Alexander Lill
Wayne Liu
Aditya Locharla
Orion Martin
Amanda Mieszala
Shirin Montazeri
Alexis Morvan
Ramis Movassagh
Wojtek Mruczkiewicz
Charles Neill
Ani Nersisyan
Michael Newman
JiunHow Ng
Murray Ich Nguyen
Tom O'Brien
Alex Opremcak
Andre Petukhov
Rebecca Potter
Leonid Pryadko
Charles Rocque
Negar Saei
Kannan Sankaragomathi
Henry Schurkus
Christopher Schuster
Mike Shearn
Aaron Shorter
Vladimir Shvarts
Jindra Skruzny
Clarke Smith
Rolando Somma
George Sterling
Doug Strain
Marco Szalay
Alfredo Torres
Guifre Vidal
Cheng Xing
Jamie Yao
Ping Yeh
Juhwan Yoo
Grayson Young
Yaxing Zhang
Ningfeng Zhu
Jeremy Hilton
Anthony Megrant
Yu Chen
Vadim Smelyanskiy
Dmitry Abanin
Science, 383 (2024), pp. 1332-1337
Preview abstract
Engineered dissipative reservoirs have the potential to steer many-body quantum systems toward correlated steady states useful for quantum simulation of high-temperature superconductivity or quantum magnetism. Using up to 49 superconducting qubits, we prepared low-energy states of the transverse-field Ising model through coupling to dissipative auxiliary qubits. In one dimension, we observed long-range quantum correlations and a ground-state fidelity of 0.86 for 18 qubits at the critical point. In two dimensions, we found mutual information that extends beyond nearest neighbors. Lastly, by coupling the system to auxiliaries emulating reservoirs with different chemical potentials, we explored transport in the quantum Heisenberg model. Our results establish engineered dissipation as a scalable alternative to unitary evolution for preparing entangled many-body states on noisy quantum processors.
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