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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).
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)

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).
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).

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).

Smartunpub

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Excitation generation in full configuration interaction quantum Monte Carlo based on Cauchy-Schwarz distributions (unpublished).

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, The Highly Accurate N-DEterminant (HANDE) quantum Monte Carlo project: Open-source stochastic diagonalisation for quantum chemistry, arXiv:1407.5407 (2014).

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).

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).

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).