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Development of a Novel Computational Toolbox for Stochastic Electronic Structure in Chemistry and Condensed Matter

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Publications

Fully algebraic and self-consistent effective dynamics in a static quantum embedding

Author(s): P. V. Sriluckshmy, Max Nusspickel, Edoardo Fertitta, George H. Booth
Published in: Physical Review B, 103/8, 2021, Page(s) 035131, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.103.085131

A Bayesian inference framework for compression and prediction of quantum states

Author(s): Yannic Rath, Aldo Glielmo, George H. Booth
Published in: The Journal of Chemical Physics, 153/12, 2020, Page(s) 124108, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0024570

Wave Function Perspective and Efficient Truncation of Renormalized Second-Order Perturbation Theory

Author(s): Oliver J. Backhouse, Max Nusspickel, George H. Booth
Published in: Journal of Chemical Theory and Computation, 16/2, 2020, Page(s) 1090-1104, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.9b01182

Controlling arbitrary observables in correlated many-body systems

Author(s): Gerard McCaul, Christopher Orthodoxou, Kurt Jacobs, George H. Booth, Denys I. Bondar
Published in: Physical Review A, 101/5, 2020, Page(s) 053408, ISSN 2469-9926
Publisher: American Physical Society
DOI: 10.1103/PhysRevA.101.053408

Automatic post-selection by ancillae thermalization

Author(s): Lewis Wright; Fergus Barratt; James Dborin; George H. Booth; Andrew G. Green
Published in: Physical Review Research, 3, 2021, Page(s) 033151, ISSN 2643-1564
Publisher: American Physical Society
DOI: 10.1103/physrevresearch.3.033151

Systematic Improvability in Quantum Embedding for Real Materials

Author(s): Max Nusspickel; George H. Booth
Published in: Physical Review X, 12, 2022, Page(s) 011046, ISSN 2160-3308
Publisher: American Physical Society
DOI: 10.1103/physrevx.12.011046

Efficient compression of the environment of an open quantum system

Author(s): Max Nusspickel, George H. Booth
Published in: Physical Review B, 102/16, 2020, Page(s) 165107, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.102.165107

Theory and implementation of a novel stochastic approach to coupled cluster

Author(s): Charles J. C. Scott, Roberto Di Remigio, T. Daniel Crawford, Alex J. W. Thom
Published in: The Journal of Chemical Physics, 153/14, 2020, Page(s) 144117, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0026513

Efficient and stochastic multireference perturbation theory for large active spaces within a full configuration interaction quantum Monte Carlo framework

Author(s): Robert J. Anderson, Toru Shiozaki, George H. Booth
Published in: The Journal of Chemical Physics, 152/5, 2020, Page(s) 054101, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5140086

Quantum Gaussian process state: A kernel-inspired state with quantum support data

Author(s): Yannic Rath; George H. Booth
Published in: Physical Review Research, 4, 2022, Page(s) 023126, ISSN 2643-1564
Publisher: American Physical Society
DOI: 10.1103/physrevresearch.4.023126

Gaussian Process States: A Data-Driven Representation of Quantum Many-Body Physics

Author(s): Aldo Glielmo, Yannic Rath, Gábor Csányi, Alessandro De Vita, George H. Booth
Published in: Physical Review X, 10/4, 2020, ISSN 2160-3308
Publisher: American Physical Society
DOI: 10.1103/physrevx.10.041026

Four-component full configuration interaction quantum Monte Carlo for relativistic correlated electron problems

Author(s): Robert J. Anderson, George H. Booth
Published in: The Journal of Chemical Physics, 153/18, 2020, Page(s) 184103, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0029863

Efficient Excitations and Spectra within a Perturbative Renormalization Approach

Author(s): Oliver J. Backhouse, George H. Booth
Published in: Journal of Chemical Theory and Computation, 16/10, 2020, Page(s) 6294-6304, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c00701

Improved stochastic multireference perturbation theory for correlated systems with large active spaces

Author(s): James J. Halson, Robert J. Anderson, George H. Booth
Published in: Molecular Physics, 2020, Page(s) e1802072, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2020.1802072

Equation of state of atomic solid hydrogen by stochastic many-body wave function methods

Author(s): Sam Azadi, George H. Booth, Thomas D. Kühne
Published in: The Journal of Chemical Physics, 153/20, 2020, Page(s) 204107, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0026499

Nonlinear biases, stochastically sampled effective Hamiltonians, and spectral functions in quantum Monte Carlo methods

Author(s): Nick S. Blunt, Ali Alavi, George H. Booth
Published in: Physical Review B, 98/8, 2018, ISSN 2469-9950
Publisher: AIP
DOI: 10.1103/PhysRevB.98.085118

Rigorous wave function embedding with dynamical fluctuations

Author(s): Edoardo Fertitta, George H. Booth
Published in: Physical Review B, 98/23, 2018, ISSN 2469-9950
Publisher: AIP
DOI: 10.1103/PhysRevB.98.235132

Energy-weighted density matrix embedding of open correlated chemical fragments

Author(s): Edoardo Fertitta, George H. Booth
Published in: The Journal of Chemical Physics, 151/1, 2019, Page(s) 014115, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5100290

Frequency-dependent and algebraic bath states for a dynamical mean-field theory with compact support

Author(s): Max Nusspickel, George H. Booth
Published in: Physical Review B, 101/4, 2020, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/PhysRevB.101.045126

Scalable and Predictive Spectra of Correlated Molecules with Moment Truncated Iterated Perturbation Theory.

Author(s): Oliver J. Backhouse; Alejandro Santana-Bonilla; George H. Booth
Published in: Journal of Chemical Physics Letters, 12, 2021, Page(s) 7650–7658, ISSN 0009-2614
Publisher: Elsevier BV
DOI: 10.48550/arxiv.2106.03508

Reduced density matrix sampling: Self-consistent embedding and multiscale electronic structure on current generation quantum computers

Author(s): Jules Tilly; P. V. Sriluckshmy; Akashkumar Patel; Akashkumar Patel; Enrico Fontana; Enrico Fontana; Ivan Rungger; Edward R. Grant; Robert J. Anderson; Jonathan Tennyson; George H. Booth
Published in: Physical Review Research, 3, 2021, Page(s) 033230, ISSN 2643-1564
Publisher: American Physical Society
DOI: 10.48550/arxiv.2104.05531

Variational quantum eigensolver for dynamic correlation functions

Author(s): Hongxiang Chen; Max Nusspickel; Jules Tilly; George H. Booth
Published in: Physical Review A, 104, 2021, Page(s) 032405, ISSN 2469-9926
Publisher: American Physical Society
DOI: 10.48550/arxiv.2105.01703

High Harmonic Generation in Two-Dimensional Mott Insulators

Author(s): Christopher Orthodoxou; Amelle Zaïr; George H. Booth
Published in: npj Quantum Materials, Vol 6, Iss 1, Pp 1-8 (2021), 10, 2021, ISSN 2397-4648
Publisher: Springer
DOI: 10.48550/arxiv.2103.13708

Extending density matrix embedding: A static two-particle theory

Author(s): Charles J. C. Scott; George H. Booth
Published in: Physical Review B, 104, 2021, Page(s) 245114, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.104.245114

Driven Imposters: Controlling Expectations in Many-Body Systems

Author(s): Gerard McCaul, Christopher Orthodoxou, Kurt Jacobs, George H. Booth, Denys I. Bondar
Published in: Physical Review Letters, 124/18, 2020, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/PhysRevLett.124.183201