Bibliography

[Blunt14]

N.S. Blunt, T.W. Rogers, J.S. Spencer, W.M.C. Foulkes, Density-matrix quantum Monte Carlo method, Phys. Rev. B 89, 245124 (2014).

[Blunt15]

N.S. Blunt, S.D. Smart, J.A.F. Kersten, J.S. Spencer, G.H. Booth, A. Alavi, Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application, J. Chem. Phys. 142, 184107 (2015).

[Blunt17]

N.S. Blunt, G.H. Booth, A. Alavi, Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments, and parallel distribution, J. Chem. Phys. 146, 244105 (2017).

[Booth09]

G.H. Booth, A.J.W. Thom, A. Alavi, Fermion Monte Carlo without fixed nodes: a game of life, death, and annihilation in Slater determinant space, J. Chem. Phys. 131, 054106 (2009).

[Booth10]

G.H. Booth, A novel Quantum Monte Carlo method for molecular systems, PhD thesis, University of Cambridge (2010).

[Booth13]

G.H. Booth, A. Grüneis, G. Kresse, A. Alavi, Towards an exact description of electronic wavefunctions in real solids: Nature 493, 365-370 (2013).

[Booth14]

G.H. Booth, S.D. Smart, A.Alavi, Linear-scaling and parallelisable algorithms for stochastic quantum chemistry, Mol. Phys. 112, 1855 (2014).

[Cleland10]

  1. Cleland, G.H. Booth, A. Alavi, Communications: Survival of the fittest: accelerating convergence in full configuration-interaction quantum Monte Carlo. J. Chem. Phys. 132, 041103 (2010).

[Cleland12]

  1. Cleland, G. H. Booth, C. Overy, and A. Alavi, Taming the First-Row Diatomics: A Full Configuration Interaction Quantum Monte Carlo Study, J. Chem. Theory Comput. 8, 4138 (2012).

[Dunning89]

Dunning, Thom H., Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 90, 1007 (1989)

[Filip19]

M-A. Filip, C.J.C. Scott and A.J.W. Thom, Multireference Stochastic Coupled Cluster, J. Chem. Theory Comput. 15, 12, 6625-6635 (2019).

[Filip20]

M-A. Filip and A.J.W. Thom, A stochastic approach to unitary coupled cluster, J. Chem. Phys. 153, 214106 (2020).

[Flyvbjerg89]

  1. Flyvbjerg, H. G. Petersen, Error estimates on averages of correlated data, J. Chem. Phys. 91, 461 (1989).

[Franklin16]

R.S.T. Franklin, J.S. Spencer, A. Zoccante and A.J.W Thom, Linked coupled cluster Monte Carlo, J Chem. Phys. 144, 044111 (2016).

[Holmes16]

A.A. Holmes, H.J. Changlani, C.J. Umrigar, Efficient Heat-Bath Sampling in Fock Space, J. Chem. Theory Comput., 12, 1561–1571 (2016).

[Knowles89]

P.J. Knowles, N.C. Handy, A determinant based full configuration interaction program, Comput. Phys. Comm. 54, 75 (1989).

[Lee11]

    1. Lee, G. J. Conduit, N. Nemec, P. Lopez Rios, and N. D. Drummond, Strategies for improving the efficiency of quantum Monte Carlo calculations”, Phys. Rev. E. 83, 066706 (2011).

[Loos13]

P.F. Loos, P.M.W. Gill, Uniform electron gases. I. Electrons on a ring. J. Chem. Phys. 138, 164124 (2013).

[Malone15]

F.D. Malone, N.S. Blunt, J.J. Shepherd, D.K.K. Lee, J.S. Spencer, W.M.C. Foulkes, Interaction picture density matrix quantum Monte Carlo, J. Chem. Phys. 143, 044116 (2015).

[Malone16]

F.D. Malone, N.S. Blunt, E.W. Brown, D.K.K. Lee, J.S. Spencer, W.M.C. Foulkes, J.J. Shepherd, Accurate exchange-correlation energies for the warm dense electron gas arXiv:1602.05104 [cond-mat.str-el].

[Malone16a]

F.D. Malone, W.M.C. Foulkes, J.S. Spencer, Improved parallel algorithms for full configuration interaction quantum Monte Carlo, in preparation.

[Neufeld19]

V.A. Neufeld, A.J.W. Thom, Exciting determinants in Quantum Monte Carlo: Loading the dice with fast, low memory weights, J. Chem. Theory Comput., 15, 1, 127-140 (2019).

[Overy2014]

  1. Overy, G.H. Booth, N.S. Blunt, J.J. Shepherd, D. Cleland, A. Alavi, Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo, J. Chem. Phys. 141, 244117 (2014).

[Petras21]

H.R. Petras, W.Z. Van Benschoten, S.K. Ramadugu, and J.J. Shepherd, The Sign Problem in Density Matrix Quantum Monte Carlo, J. Chem. Theory Comput. (2021).

[Petruzielo12]

F.R. Petruzielo, A.A. Holmes, H.J. Changlani, M.P. Nightingale, C. J. Umrigar, Semistochastic projector monte carlo method, Phys. Rev. Lett. 109, 230201 (2012).

[Power74]

J.D. Power, R.M. Pitzer, Inequalities for electron repulsion integrals, Chem. Phys. Lett., 478-483 (1974).

[Schwarz]

L.R. Schwarz, Projector Quantum Monte Carlo Methods for Linear and Non-linear Wavefunction Ansatzes, PhD Thesis, Cambridge (2017).

[Smartunpub]

S.D. Smart, G.H. Booth, A. Alavi, Excitation generation in full configuration interaction quantum Monte Carlo based on Cauchy-Schwarz distributions (unpublished).

[Shepherd14]

J.J. Shepherd, G.E. Scuseria, J.S. Spencer, Sign problem in full configuration interaction quantum Monte Carlo: Linear and sublinear representation regimes for the exact wave function, Phys. Rev. B 90, 155130 (2014).

[Spencer12]

J.S. Spencer, N.S. Blunt, W.M.C. Foulkes, The sign problem and population dynamics in the full configuration interaction quantum Monte Carlo method, J. Chem. Phys. 136, 054110 (2012).

[Spencer14]

J.S. Spencer, N.S. Blunt, W.A. Vigor, F.D. Malone, W.M.C. Foulkes, J.J. Shepherd, and A.J.W. Thom, Open-Source Development Experiences in Scientific Software: The HANDE Quantum Monte Carlo Project, J. Open Res. Softw., 3, 1, e9 (2015).

[Spencer15]

J.S. Spencer, A.J.W. Thom, Developments in Stochastic Coupled Cluster Theory: The initiator approximation and application to the Uniform Electron Gas, J. Chem. Phys. 144, 084108 (2016), arXiv:1511.05752 [physics.chem-ph].

[Spencer18]

J.S. Spencer, V.A. Neufeld, W.A. Vigor, R.S.T. Franklin, A.J.W. Thom, Large Scale Parallelization in Stochastic Coupled Cluster, J. Chem. Phys. 149, 204103 (2018).

[Spencer19]

J.S. Spencer, N.S. Blunt, S. Choi, J. Etrych, M-A. Filip, W.M.C. Foulkes, R.S.T. Franklin, W.J. Handley, F.D. Malone, V.A. Neufeld, R. Di Remigio, T.W. Rogers, C.J.C. Scott, J.J. Shepherd, W.A. Vigor, J. Weston, R. Xu, A.J.W. Thom, The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up, J. Chem. Theory Comput. 15, 3, 1728-1742 (2019).

[Sun18]

  1. Sun, T. S. Berkelbach, N. S. Blunt, et. al, PYSCF: The Python-based simulations of chemistry framework, WIREs: Computational Molecular Science 8, 1, e1340 (2018).

[Thom10]

A.J.W. Thom, Stochastic Coupled Cluster Theory, Phys. Rev. Lett. 105, 236004 (2010).

[VanBenschoten22]

W.Z. Van Benschoten and J.J. Shepherd, Piecewise Interaction Picture Density Matrix Quantum Monte Carlo. J. Chem. Phys. 2022, 156 (18), 184107.

[Umrigar93]

C.J. Umrigar, M.P. Nightingale, K.J. Runge, A diffusion Monte Carlo algorithm with very small time-step errors, J. Chem. Phys. 99, 2865 (1993).

[Vigor15]

W.A. Vigor, J.S. Spencer, M.J. Bearpark, A.J.W. Thom, Minimising biases in full configuration interaction quantum Monte Carlo, J. Chem. Phys. 142, 104101 (2015).

[Vigor16]

W.A. Vigor, J.S. Spencer, M.J. Bearpark, A.J.W. Thom, Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo, J. Chem. Phys. 144, 094110 (2016).

[Yang20]

  1. Yang, E. Pahl, J. Brand, Improved walker population control for full configuration interaction quantum Monte Carlo, J. Chem. Phys. 153, 174103 (2020).

[Davidson75]

E.R. Davidson, The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices, J. Comp. Phys. 17, 1 (1975).

[Zhang16]

  1. Zhang, F.A. Evangelista, A Deterministic Projector Configuration Interaction Approach for the Ground State of Quantum Many-Body Systems, J. Chem. Theory Comput. 12, 9, 4326-4337 (2016).