Computation of ground-state properties in molecular systems: back-propagation with auxiliary-field quantum Monte Carlo
ORAL
Abstract
The quantitative study of correlated materials requires accurate calculation of electronic density,
forces and correlation functions.
To achieve this goal, we have formulated and implemented a back-propagation algorithm in the
auxiliary-field quantum Monte Carlo method [1].
The numerical stability and computational complexity of the technique are discussed, and its
accuracy is assessed computing ground-state properties of small and medium-sized molecules.
We then demonstrate the optimization of molecular geometries with this approach.
[1] M. Motta and S. Zhang, arXiv:1707.02684
forces and correlation functions.
To achieve this goal, we have formulated and implemented a back-propagation algorithm in the
auxiliary-field quantum Monte Carlo method [1].
The numerical stability and computational complexity of the technique are discussed, and its
accuracy is assessed computing ground-state properties of small and medium-sized molecules.
We then demonstrate the optimization of molecular geometries with this approach.
[1] M. Motta and S. Zhang, arXiv:1707.02684
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Presenters
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Mario Motta
Division of Chemistry and Chemical Engineering, Caltech
Authors
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Mario Motta
Division of Chemistry and Chemical Engineering, Caltech
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Shiwei Zhang
College of William and Mary, Physics, The College of William and Mary, Department of Physics, The College of William and Mary, Department of Physics, College of William and Mary, Physics, William & Mary Coll