Fermion Monte Carlo without fixed nodes: a game of life, death, and annihilation in Slater determinant space.

By George H. Booth, Alex J. W. Thom, Ali Alavi. Journal of Chemical Physics, 2009

702 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics

View Paper: https://www.semanticscholar.org/paper/ddb9eea3f7fa30bb81c7f22bf2541fa44ec69426

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In Atomic and Molecular Physics, and Optics

Citations in the corpus

OpenMolcas: From source code to insight. (2019, methodology): “This is obtained by replacing the Davidson diagonalization technique, 77 in its direct-CI implementation, 55,78 with the full-CI quantum Monte Carlo (FCIQMC) algorithm, 79 − 87 while the Super-CI method 47 − 50 is used for the orbital optimization.”
PySCF: the Python‐based simulations of chemistry framework (2017, methodology): “When the size of the active space exceeds the capabilities of the conventional FCI solver, one can switch to external variational solvers such as a density matrix renormalization group (DMRG) program or a full configuration interaction quantum Monte Carlo (FCIQMC) program.(39,40) Incorporating exter”
QUESTDB: A database of highly accurate excitation energies for the electronic structure community (2020, neutral): “[109] Booth GH, Thom AJW, Alavi A.”
A Guided Tour of ab initio Nuclear Many-Body Theory (2020, background): “Examples include sampling the intermediate-state summations in MBPT [164], diagrammatic expansions [165, 166, 167], or the coefficients of correlated CC [168] or (No-Core) CI wave functions [137, 138, 169, 170, 171].”
Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory. (2016, methodology): “The Alias method was used by some of us 42 for eﬃciently sampling determinants in the S-FCIQMC method.”
Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method (2017, methodology): “The MC dynamics given by B̂ x ð Þ does not have any means to detect the crossing of “boundaries” between different domains: the walkers evolve continuously in the random walk (Zhang, 2013); because of the high dimensionality of S(N), we cannot tabulate a history of where the random walk has visited ”
Potential of quantum computing for drug discovery (2018, methodology): “against state-of-the-art classical methods in electronic structure, such as density matrix renormalization group approaches [182, 183], density-matrix embedding theory (DMET) [184], and new developments in FCI calculations [185, 186].”