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Title: Composite Qdrift-product formulas for quantum and classical simulations in real and imaginary time

Journal Article · · Physical Review Research

Recent study has shown that it can be advantageous to implement a composite channel that partitions the Hamiltonian H for a given simulation problem into subsets A and B such that H = A + B , where the terms in A are simulated with a Trotter-Suzuki channel and the B terms are randomly sampled via the Qdrift algorithm. Here we extend Qdrift and composite product formulas to imaginary time, formulating candidate classical algorithms for quantum Monte Carlo calculations. We upper bound the induced Schatten- 1 1 norm on both imaginary-time Qdrift and composite channels. Another recent result demonstrated that simulations of lattice Hamiltonians containing geometrically local interactions can be improved using a Lieb-Robinson argument to decompose H into subsets that contain only terms supported on that subset of the lattice. Here, we provide a quantum algorithm by unifying this result with the composite approach into “local composite channels” and we upper bound the diamond distance. We provide exact numerical simulations of algorithmic cost by counting the number of gates of the form e i H j t and e H j β to meet a certain error tolerance ε . In doing so, we optimize the partitioning into sets A and B using gradient boosted tree models from machine learning. These numerical studies are important given that product formulas have been historically known to outperform analytic upper bounds. We show constant factor advantages for a variety of interesting Hamiltonians, the maximum of which is a 20 -fold speedup that occurs in the simulation of Jellium. Published by the American Physical Society 2024

Sponsoring Organization:
USDOE
Grant/Contract Number:
SC0012704
OSTI ID:
2317722
Journal Information:
Physical Review Research, Journal Name: Physical Review Research Journal Issue: 1 Vol. 6; ISSN PPRHAI; ISSN 2643-1564
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (42)

P y SCF: the Python-based simulations of chemistry framework : The PySCF program
  • Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1 https://doi.org/10.1002/wcms.1340
journal September 2017
Efficient Quantum Algorithms for Simulating Sparse Hamiltonians journal December 2006
Lieb-Robinson Bounds and the Exponential Clustering Theorem journal March 2006
A quantum Monte Carlo approach to many-body physics journal November 1992
Fractal decomposition of exponential operators with applications to many-body theories and Monte Carlo simulations journal June 1990
Quantum Monte Carlo methods — recent developments journal March 1993
The Theory of Quantum Information book May 2018
Quantum Algorithms for Quantum Chemistry and Quantum Materials Science journal October 2020
Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution journal November 2019
A comparison of the efficiency of Fourier- and discrete time-path integral Monte Carlo journal August 1998
Elucidating reaction mechanisms on quantum computers journal July 2017
Toward the first quantum simulation with quantum speedup journal September 2018
Simulation of electronic structure Hamiltonians using quantum computers journal March 2011
Path integral Monte Carlo ground state approach: formalism, implementation, and applications journal October 2017
OpenFermion: the electronic structure package for quantum computers journal June 2020
Grand Unification of Quantum Algorithms journal December 2021
Concentration for Random Product Formulas journal October 2021
Gate-count estimates for performing quantum chemistry on small quantum computers journal August 2014
Monte Carlo simulations of one-dimensional fermion systems journal November 1982
Worm algorithm and diagrammatic Monte Carlo: A new approach to continuous-space path integral Monte Carlo simulations journal September 2006
Simulating Hamiltonian Dynamics with a Truncated Taylor Series journal March 2015
Random Compiler for Fast Hamiltonian Simulation journal August 2019
Randomized Quantum Algorithm for Statistical Phase Estimation journal July 2022
Quantum computing enhanced computational catalysis journal July 2021
Classically optimized Hamiltonian simulation journal June 2023
Theory of Trotter Error with Commutator Scaling journal February 2021
Exponential Quantum Speedup in Simulating Coupled Classical Oscillators journal December 2023
Low-Depth Quantum Simulation of Materials journal March 2018
Path integrals in the theory of condensed helium journal April 1995
Quantum Monte Carlo simulations of solids journal January 2001
Continuous-time Monte Carlo methods for quantum impurity models journal May 2011
Quantum Monte Carlo methods for nuclear physics journal September 2015
Quantum Algorithms for Quantum Field Theories journal May 2012
Universal Quantum Simulators journal August 1996
Quantum Algorithm for Simulating Real Time Evolution of Lattice Hamiltonians journal January 2021
Feynman Lectures on Computation book January 2001
Hamiltonian Simulation by Qubitization journal July 2019
Faster quantum simulation by randomization journal September 2019
Compilation by stochastic Hamiltonian sparsification journal February 2020
Time-dependent Hamiltonian simulation with L 1 -norm scaling journal April 2020
Importance sampling for stochastic quantum simulations journal April 2023
Composite Quantum Simulations journal November 2023