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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, Issue 103/8, 2021, Page(s) 035131, ISSN 2469-9950
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
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
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
DOI: 10.1103/PhysRevA.101.053408

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
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
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
DOI: 10.1063/1.5140086

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
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, Issue 153/18, 2020, Page(s) 184103, ISSN 0021-9606
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
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
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
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
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
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
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
DOI: 10.1103/PhysRevB.101.045126

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
DOI: 10.1103/PhysRevLett.124.183201