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

Project Information

WFNQMC

Grant agreement ID: 759063

DOI

10.3030/759063

Project closed

EC signature date 2 October 2017

Start date 1 February 2018

End date 30 September 2023

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 1 500 000,00

EU contribution

€ 1 500 000,00

Coordinated by

KING'S COLLEGE LONDON
United Kingdom

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (31)

Constructing “Full-Frequency” Spectra via Moment Constraints for Coupled Cluster Green’s Functions

Author(s): Oliver J. Backhouse, George H. Booth
Published in: Journal of Chemical Theory and Computation, Issue 18, 2022, Page(s) 6622-6636, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.2c00670

Framework for efficient ab initio electronic structure with Gaussian Process States

Author(s): Yannic Rath, George H Booth
Published in: Physical Review B, Issue 107, 2023, Page(s) 205119, ISSN 2469-9969
Publisher: American Physical Society
DOI: 10.1103/physrevb.107.205119

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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 12, 2022, Page(s) 011046, ISSN 2160-3308
Publisher: American Physical Society
DOI: 10.1103/physrevx.12.011046

Effective Reconstruction of Expectation Values from Ab Initio Quantum Embedding

Author(s): Max Nusspickel; Basil Ibrahim; George H. Booth
Published in: Journal of Chemical Theory and Computation, Issue 19, 2023, Page(s) 2769-2791, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.2c01063

Efficient compression of the environment of an open quantum system

Author(s): Max Nusspickel, George H. Booth
Published in: Physical Review B, Issue 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, Issue 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, Issue 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, Issue 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, Issue 10/4, 2020, ISSN 2160-3308
Publisher: American Physical Society
DOI: 10.1103/physrevx.10.041026

A “moment-conserving” reformulation of GW theory

Author(s): Charles J. C. Scott, Oliver J. Backhouse, G. H. Booth
Published in: Journal of Chemical Physics, Issue 158, 2023, Page(s) 124102, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0143291

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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 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, Issue 101/4, 2020, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/PhysRevB.101.045126

The Variational Quantum Eigensolver: A review of methods and best practices

Author(s): Jules Tilly, Hongxiang Chen, Shuxiang Cao, Dario Picozzi, Kanav Setia, Ying Li, Edward Grant, Leonard Wossnig, Ivan Rungger, George H. Booth, Jonathan Tennyson
Published in: Physics Reports, Issue 986, 2022, Page(s) 1-128, ISSN 0370-1573
Publisher: Elsevier BV
DOI: 10.1016/j.physrep.2022.08.003

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, Issue 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, Issue 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, Issue 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), Issue 10, 2021, ISSN 2397-4648
Publisher: Springer
DOI: 10.48550/arxiv.2103.13708

Full configuration interaction quantum Monte Carlo for coupled electron-boson systems and infinite spaces

Author(s): Robert J. Anderson, Charles J. C. Scott, George H. Booth
Published in: Physical Review B, Issue 106, 2022, Page(s) 155158, ISSN 1098-0121
Publisher: American Physical Society
DOI: 10.1103/physrevb.106.155158

Extending density matrix embedding: A static two-particle theory

Author(s): Charles J. C. Scott; George H. Booth
Published in: Physical Review B, Issue 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, Issue 124/18, 2020, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/PhysRevLett.124.183201