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Title: Adaptive Variational Quantum Computing Approaches for Green’s Functions and Nonlinear Susceptibilities

Journal Article · · Journal of Chemical Theory and Computation

Here, we present and benchmark quantum computing approaches for calculating real-time single-particle Green’s functions and nonlinear susceptibilities of Hamiltonian systems. The approaches leverage adaptive variational quantum algorithms for state preparation and propagation. Using automatically generated compact circuits, the dynamical evolution is performed over sufficiently long times to achieve adequate frequency resolution of the response functions. We showcase accurate Green’s function calculations using a statevector simulator on classical hardware for Fermi-Hubbard chains of 4 and 6 sites, with maximal ansatz circuit depths of 65 and 424 layers, respectively, and for the molecule LiH with a maximal ansatz circuit depth of 81 layers. Additionally, we consider an antiferromagnetic quantum spin-1 model that incorporates the Dzyaloshinskii-Moriya interaction to illustrate calculations of the third-order nonlinear susceptibilities, which can be measured in two-dimensional coherent spectroscopy experiments. These results demonstrate that real-time approaches using adaptive parametrized circuits to evaluate linear and nonlinear response functions can be feasible with near-term quantum processors.

Research Organization:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)
Grant/Contract Number:
AC02-07CH11358
OSTI ID:
2448473
Report Number(s):
IS-J--11,441
Journal Information:
Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 19 Vol. 20; ISSN 1549-9618
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (90)

Adaptive Variational Quantum Imaginary Time Evolution Approach for Ground State Preparation journal October 2021
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
Über das Paulische Äquivalenzverbot book January 1993
Simulating physics with computers journal June 1982
The density-matrix renormalization group in the age of matrix product states journal January 2011
Exact diagonalization library for quantum electron models journal April 2018
Quantum Monte Carlo Methods book January 2016
Nonequilibrium Many-Body Theory of Quantum Systems book March 2013
Efficient Step-Merged Quantum Imaginary Time Evolution Algorithm for Quantum Chemistry journal September 2020
Computing the Many-Body Green’s Function with Adaptive Variational Quantum Dynamics journal May 2023
Simulating Chemistry on Bosonic Quantum Devices journal July 2024
Accelerated Broadband Spectra Using Transition Dipole Decomposition and Padé Approximants journal July 2016
Qubit Coupled Cluster Method: A Systematic Approach to Quantum Chemistry on a Quantum Computer journal November 2018
Two-Dimensional Terahertz Correlation Spectra of Electronic Excitations in Semiconductor Quantum Wells journal May 2011
Hardware-efficient variational quantum eigensolver for small molecules and quantum magnets journal September 2017
Coherent cyclotron motion beyond Kohn’s theorem journal November 2015
Ultrafast manipulation of topologically enhanced surface transport driven by mid-infrared and terahertz pulses in Bi2Se3 journal February 2019
An adaptive variational algorithm for exact molecular simulations on a quantum computer journal July 2019
Light quantum control of persisting Higgs modes in iron-based superconductors journal January 2021
Extreme terahertz magnon multiplication induced by resonant magnetic pulse pairs journal April 2024
Simulating quantum many-body dynamics on a current digital quantum computer journal November 2019
Light control of surface–bulk coupling by terahertz vibrational coherence in a topological insulator journal February 2020
Terahertz-light quantum tuning of a metastable emergent phase hidden by superconductivity journal June 2018
Lightwave-driven gapless superconductivity and forbidden quantum beats by terahertz symmetry breaking journal July 2019
Quantum hardware simulating four-dimensional inelastic neutron scattering journal March 2019
Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution journal November 2019
Observation of a marginal Fermi glass journal January 2021
Quantum coherence tomography of light-controlled superconductivity journal December 2022
Practical quantum advantage in quantum simulation journal July 2022
Evidence for the utility of quantum computing before fault tolerance journal June 2023
SciPy 1.0: fundamental algorithms for scientific computing in Python journal February 2020
Qubit-excitation-based adaptive variational quantum eigensolver journal October 2021
Comparative study of adaptive variational quantum eigensolvers for multi-orbital impurity models journal January 2023
Non-linear quantum-classical scheme to simulate non-equilibrium strongly correlated fermionic many-body dynamics journal September 2016
Phase-resolved two-dimensional spectroscopy based on collinear n-wave mixing in the ultrafast time domain journal April 2009
Quantum subspace expansion in the presence of hardware noise journal September 2024
Toward the first quantum simulation with quantum speedup journal September 2018
Nonlinear rotational spectroscopy reveals many-body interactions in water molecules journal September 2021
A variational solution of the time-dependent Schrodinger equation journal January 1964
The GW method journal March 1998
Ultrafast two-dimensional terahertz spectroscopy of elementary excitations in solids journal February 2013
Two-dimensional coherent spectrum of high-spin models via a quantum computing approach journal June 2024
Theory of Nonequilibrium Superconductivity book May 2001
Many–Body Quantum Theory in Condensed Matter Physics book September 2004
Qubit-ADAPT-VQE: An Adaptive Algorithm for Constructing Hardware-Efficient Ansätze on a Quantum Processor journal April 2021
Adaptive Variational Quantum Dynamics Simulations journal July 2021
Construction of Green's functions on a quantum computer: Quasiparticle spectra of molecules journal January 2020
Lanczos recursion on a quantum computer for the Green's function and ground state journal March 2021
Improving Hamiltonian encodings with the Gray code journal April 2021
Variational quantum eigensolver for dynamic correlation functions journal September 2021
Qutrit circuits and algebraic relations: A pathway to efficient spin-1 Hamiltonian simulation journal January 2024
Solving strongly correlated electron models on a quantum computer journal December 2015
Quantum computation of magnon spectra journal January 2020
Adaptive variational ground state preparation for spin-1 models on qubit-based architectures journal February 2024
Single-particle Green’s functions and interacting topological insulators journal February 2011
Dynamic linear response quantum algorithm journal September 2019
Quench dynamics of the Schwinger model via variational quantum algorithms journal August 2023
Minimally Entangled Typical Quantum States at Finite Temperature journal May 2009
Nonperturbative Interband Response of a Bulk InSb Semiconductor Driven Off Resonantly by Terahertz Electromagnetic Few-Cycle Pulses journal October 2012
Efficient Quantum Algorithm for Computing n -time Correlation Functions journal July 2014
Distinguishing Nonlinear Terahertz Excitation Pathways with Two-Dimensional Spectroscopy journal February 2019
Resolving Continua of Fractional Excitations by Spinon Echo in THz 2D Coherent Spectroscopy journal June 2019
Theory of Two-Dimensional Nonlinear Spectroscopy for the Kitaev Spin Liquid journal March 2020
Terahertz Second-Harmonic Generation from Lightwave Acceleration of Symmetry-Breaking Nonlinear Supercurrents journal May 2020
Variational Quantum Simulation of General Processes journal June 2020
Methodology for replacing indirect measurements with direct measurements journal August 2019
Calculation of the Green's function on near-term quantum computers journal August 2020
Spectroscopic fingerprints of gapped quantum spin liquids, both conventional and fractonic journal March 2021
Error-mitigated simulation of quantum many-body scars on quantum computers with pulse-level control journal October 2022
Effective calculation of the Green's function in the time domain on near-term quantum processors journal October 2022
Mapping the metal-insulator phase diagram by algebraically fast-forwarding dynamics on a cloud quantum computer journal June 2023
Light-Driven Raman Coherence as a Nonthermal Route to Ultrafast Topology Switching in a Dirac Semimetal journal April 2020
Hybrid Quantum-Classical Approach to Correlated Materials journal September 2016
Quantum Chemistry Calculations on a Trapped-Ion Quantum Simulator journal July 2018
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions journal January 1996
Electronic structure calculations with dynamical mean-field theory journal August 2006
Nonequilibrium dynamical mean-field theory and its applications journal June 2014
Quantum error mitigation journal December 2023
C2QA - Bosonic Qiskit conference September 2022
Compressive Sensing in Electromagnetics - A Review journal February 2015
Sparse Representation for Wireless Communications: A Compressive Sensing Approach journal May 2018
Universal Quantum Simulators journal August 1996
Probing the Electronic Structure of Complex Systems by ARPES journal January 2004
Adaptive variational quantum minimally entangled typical thermal states for finite temperature simulations journal September 2023
Quantum Computing in the NISQ era and beyond journal August 2018
Theory of variational quantum simulation journal October 2019
Fisher Information in Noisy Intermediate-Scale Quantum Applications journal September 2021
Hybrid quantum-classical approach for coupled-cluster Green's function theory journal March 2022
Qudits and High-Dimensional Quantum Computing journal November 2020
Ultrafast Martensitic Phase Transition Driven by Intense Terahertz Pulses journal January 2023