Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo

Reference work entry


The auxiliary-field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time-independent Schrödinger equation in atoms, molecules, solids, and a variety of model systems by stochastic sampling. We introduce the theory and formalism behind this framework, briefly discuss the key technical steps that turn it into an effective and practical computational method, present several illustrative results, and conclude with comments on the prospects of ab initio computation by this framework.



I thank the many colleagues and outstanding students and postdocs whose contributions to the work discussed here are invaluable, among whom I would especially like to mention W. Al-Saidi, H. Krakauer, F. Ma, M. Motta, W. Purwanto, and H. Shi. Support from the National Science Foundation (NSF), the Simons Foundation, and the Department of Energy (DOE) is gratefully acknowledged. Computing was done via XSEDE supported by NSF, on the Oak Ridge Leadership Computing Facilities, and on the HPC facilities at William & Mary.


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© Springer Nature Switzerland AG 2020

Authors and Affiliations

  1. 1.Center for Computational Quantum PhysicsFlatiron InstituteNew YorkUSA
  2. 2.Department of PhysicsCollege of William and MaryWilliamsburgUSA

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