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

Información del proyecto

WFNQMC

Identificador del acuerdo de subvención: 759063

DOI

10.3030/759063

Proyecto cerrado

Fecha de la firma de la CE 2 Octubre 2017

Fecha de inicio 1 Febrero 2018

Fecha de finalización 30 Septiembre 2023

Financiado con arreglo a

• EXCELLENT SCIENCE - European Research Council (ERC)

Coste total

€ 1 500 000,00

Aportación de la UE

€ 1 500 000,00

Coordinado por

KING'S COLLEGE LONDON
United Kingdom

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Publicaciones

Peer reviewed articles (31)

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

Autores: Oliver J. Backhouse, George H. Booth
Publicado en: Journal of Chemical Theory and Computation, Edición 18, 2022, Página(s) 6622-6636, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.2c00670

Framework for efficient ab initio electronic structure with Gaussian Process States

Autores: Yannic Rath, George H Booth
Publicado en: Physical Review B, Edición 107, 2023, Página(s) 205119, ISSN 2469-9969
Editor: American Physical Society
DOI: 10.1103/physrevb.107.205119

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

Autores: P. V. Sriluckshmy, Max Nusspickel, Edoardo Fertitta, George H. Booth
Publicado en: Physical Review B, Edición 103/8, 2021, Página(s) 035131, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/physrevb.103.085131

A Bayesian inference framework for compression and prediction of quantum states

Autores: Yannic Rath, Aldo Glielmo, George H. Booth
Publicado en: The Journal of Chemical Physics, Edición 153/12, 2020, Página(s) 124108, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0024570

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

Autores: Oliver J. Backhouse, Max Nusspickel, George H. Booth
Publicado en: Journal of Chemical Theory and Computation, Edición 16/2, 2020, Página(s) 1090-1104, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.9b01182

Controlling arbitrary observables in correlated many-body systems

Autores: Gerard McCaul, Christopher Orthodoxou, Kurt Jacobs, George H. Booth, Denys I. Bondar
Publicado en: Physical Review A, Edición 101/5, 2020, Página(s) 053408, ISSN 2469-9926
Editor: American Physical Society
DOI: 10.1103/PhysRevA.101.053408

Automatic post-selection by ancillae thermalization

Autores: Lewis Wright; Fergus Barratt; James Dborin; George H. Booth; Andrew G. Green
Publicado en: Physical Review Research, Edición 3, 2021, Página(s) 033151, ISSN 2643-1564
Editor: American Physical Society
DOI: 10.1103/physrevresearch.3.033151

Systematic Improvability in Quantum Embedding for Real Materials

Autores: Max Nusspickel; George H. Booth
Publicado en: Physical Review X, Edición 12, 2022, Página(s) 011046, ISSN 2160-3308
Editor: American Physical Society
DOI: 10.1103/physrevx.12.011046

Effective Reconstruction of Expectation Values from Ab Initio Quantum Embedding

Autores: Max Nusspickel; Basil Ibrahim; George H. Booth
Publicado en: Journal of Chemical Theory and Computation, Edición 19, 2023, Página(s) 2769-2791, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.2c01063

Efficient compression of the environment of an open quantum system

Autores: Max Nusspickel, George H. Booth
Publicado en: Physical Review B, Edición 102/16, 2020, Página(s) 165107, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/physrevb.102.165107

Theory and implementation of a novel stochastic approach to coupled cluster

Autores: Charles J. C. Scott, Roberto Di Remigio, T. Daniel Crawford, Alex J. W. Thom
Publicado en: The Journal of Chemical Physics, Edición 153/14, 2020, Página(s) 144117, ISSN 0021-9606
Editor: 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

Autores: Robert J. Anderson, Toru Shiozaki, George H. Booth
Publicado en: The Journal of Chemical Physics, Edición 152/5, 2020, Página(s) 054101, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5140086

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

Autores: Yannic Rath; George H. Booth
Publicado en: Physical Review Research, Edición 4, 2022, Página(s) 023126, ISSN 2643-1564
Editor: American Physical Society
DOI: 10.1103/physrevresearch.4.023126

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

Autores: Aldo Glielmo, Yannic Rath, Gábor Csányi, Alessandro De Vita, George H. Booth
Publicado en: Physical Review X, Edición 10/4, 2020, ISSN 2160-3308
Editor: American Physical Society
DOI: 10.1103/physrevx.10.041026

A “moment-conserving” reformulation of GW theory

Autores: Charles J. C. Scott, Oliver J. Backhouse, G. H. Booth
Publicado en: Journal of Chemical Physics, Edición 158, 2023, Página(s) 124102, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0143291

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

Autores: Robert J. Anderson, George H. Booth
Publicado en: The Journal of Chemical Physics, Edición 153/18, 2020, Página(s) 184103, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0029863

Efficient Excitations and Spectra within a Perturbative Renormalization Approach

Autores: Oliver J. Backhouse, George H. Booth
Publicado en: Journal of Chemical Theory and Computation, Edición 16/10, 2020, Página(s) 6294-6304, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.0c00701

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

Autores: James J. Halson, Robert J. Anderson, George H. Booth
Publicado en: Molecular Physics, 2020, Página(s) e1802072, ISSN 0026-8976
Editor: Taylor & Francis
DOI: 10.1080/00268976.2020.1802072

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

Autores: Sam Azadi, George H. Booth, Thomas D. Kühne
Publicado en: The Journal of Chemical Physics, Edición 153/20, 2020, Página(s) 204107, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/5.0026499

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

Autores: Nick S. Blunt, Ali Alavi, George H. Booth
Publicado en: Physical Review B, Edición 98/8, 2018, ISSN 2469-9950
Editor: AIP
DOI: 10.1103/PhysRevB.98.085118

Rigorous wave function embedding with dynamical fluctuations

Autores: Edoardo Fertitta, George H. Booth
Publicado en: Physical Review B, Edición 98/23, 2018, ISSN 2469-9950
Editor: AIP
DOI: 10.1103/PhysRevB.98.235132

Energy-weighted density matrix embedding of open correlated chemical fragments

Autores: Edoardo Fertitta, George H. Booth
Publicado en: The Journal of Chemical Physics, Edición 151/1, 2019, Página(s) 014115, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5100290

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

Autores: Max Nusspickel, George H. Booth
Publicado en: Physical Review B, Edición 101/4, 2020, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/PhysRevB.101.045126

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

Autores: Jules Tilly, Hongxiang Chen, Shuxiang Cao, Dario Picozzi, Kanav Setia, Ying Li, Edward Grant, Leonard Wossnig, Ivan Rungger, George H. Booth, Jonathan Tennyson
Publicado en: Physics Reports, Edición 986, 2022, Página(s) 1-128, ISSN 0370-1573
Editor: Elsevier BV
DOI: 10.1016/j.physrep.2022.08.003

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

Autores: Oliver J. Backhouse; Alejandro Santana-Bonilla; George H. Booth
Publicado en: Journal of Chemical Physics Letters, Edición 12, 2021, Página(s) 7650–7658, ISSN 0009-2614
Editor: Elsevier BV
DOI: 10.48550/arxiv.2106.03508

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

Autores: 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
Publicado en: Physical Review Research, Edición 3, 2021, Página(s) 033230, ISSN 2643-1564
Editor: American Physical Society
DOI: 10.48550/arxiv.2104.05531

Variational quantum eigensolver for dynamic correlation functions

Autores: Hongxiang Chen; Max Nusspickel; Jules Tilly; George H. Booth
Publicado en: Physical Review A, Edición 104, 2021, Página(s) 032405, ISSN 2469-9926
Editor: American Physical Society
DOI: 10.48550/arxiv.2105.01703

High Harmonic Generation in Two-Dimensional Mott Insulators

Autores: Christopher Orthodoxou; Amelle Zaïr; George H. Booth
Publicado en: npj Quantum Materials, Vol 6, Iss 1, Pp 1-8 (2021), Edición 10, 2021, ISSN 2397-4648
Editor: Springer
DOI: 10.48550/arxiv.2103.13708

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

Autores: Robert J. Anderson, Charles J. C. Scott, George H. Booth
Publicado en: Physical Review B, Edición 106, 2022, Página(s) 155158, ISSN 1098-0121
Editor: American Physical Society
DOI: 10.1103/physrevb.106.155158

Extending density matrix embedding: A static two-particle theory

Autores: Charles J. C. Scott; George H. Booth
Publicado en: Physical Review B, Edición 104, 2021, Página(s) 245114, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/physrevb.104.245114

Driven Imposters: Controlling Expectations in Many-Body Systems

Autores: Gerard McCaul, Christopher Orthodoxou, Kurt Jacobs, George H. Booth, Denys I. Bondar
Publicado en: Physical Review Letters, Edición 124/18, 2020, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.1103/PhysRevLett.124.183201