DOI: 10.1063/1.1630020. The well-tempered auxiliary-field Monte Carlo

The well-tempered auxiliary-field Monte Carlo

10.1063/1.1630020

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The auxiliary-field Monte Carlo (AFMC) is a method for computing ground-state and excited-state energies and other properties of electrons in molecules. For a given basis set, AFMC is an approximation to full-configuration interaction and the accuracy is determined predominantly by an inverse temperature “β” parameter. A considerable amount of the dynamical correlation energy is recovered even at small values of β. Yet, nondynamical correlation energy is inefficiently treated by AFMC. This is because the statistical error grows with β, warranting increasing amount of Monte Carlo sampling. A recently introduced multi-determinant variant of AFMC is studied, and the method can be tuned by balancing the sizes of the determinantal space and the β-parameter with respect to a predefined target accuracy. The well-tempered AFMC is considerably more efficient than a naı̈ve AFMC. As a welcome “byproduct” low lying excitation energies of the molecule are supplied as well. We demonstrate the principles on dissociating hydrogen molecule and torsion of ethylene where we calculate the (unoptimized) torsional barrier and the vertical singlet-triplet splitting.

Bibliography

Jacobi, S., & Baer, R. (2004). The well-tempered auxiliary-field Monte Carlo. The Journal of Chemical Physics, 120(1), 43â50.

Authors 2

Shlomit Jacobi (first)
Roi Baer (additional)

References 45 Referenced 8

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Dates

Type	When
Created	21 years, 8 months ago (Dec. 22, 2003, 11:19 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 9:28 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 10:10 p.m.)
Issued	21 years, 7 months ago (Jan. 1, 2004)
Published	21 years, 7 months ago (Jan. 1, 2004)
Published Print	21 years, 7 months ago (Jan. 1, 2004)

Funders 0

None

BibTeX

@article{Jacobi_2004, title={The well-tempered auxiliary-field Monte Carlo}, volume={120}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1630020}, DOI={10.1063/1.1630020}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jacobi, Shlomit and Baer, Roi}, year={2004}, month=jan, pages={43–50} }

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