Formulation of Multicomponent Lattice Gas Model Cluster Expansions Parameterized on Ab Initio Data: An Introduction to the Ab Initio Mean-Field Augmented Lattice Gas Modeling Code

Collinge, Greg; Groden, Kyle; Stampfl, Catherine; McEwen, Jean-Sabin

doi:10.1021/acs.jpcc.9b05814

Title: Formulation of Multicomponent Lattice Gas Model Cluster Expansions Parameterized on Ab Initio Data: An Introduction to the Ab Initio Mean-Field Augmented Lattice Gas Modeling Code

Journal Article · 05 December 2019 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.9b05814 · OSTI ID:1772333

^[1]; Groden, Kyle ^[2]; Stampfl, Catherine ^[3];

^[4]

Washington State Univ., Pullman, WA (United States); Washington State University
Washington State Univ., Pullman, WA (United States)
Univ. of Sydney (Australia)
Washington State Univ., Pullman, WA (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

A formalism is presented for the construction of multicomponent lattice gas models parameterized with ab initio (typically density functional theory) data. The leave-multiple-out and the leave-one-out cross validation score are showcased, and practical algorithms are developed and implemented in a new code called the Ab initio Mean-field Augmented Lattice Gas Modeling (AMALGM) code. Here, the functionality of these algorithms is demonstrated with a fully worked out example using the O/Fe(100) system. AMALGM and the formalism on which it is based are envisioned as a surface-oriented lattice gas alternative to other cluster expansion codes that are typically geared toward bulk systems whose lateral interactions between components are parameterized using an Ising model. While the formalism is created within the context of surfaces, it is equally applicable to bulk materials.

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Research Organization:: Washington State Univ., Pullman, WA (United States)

Sponsoring Organization:: NSF East Asia and Pacific Summer Inst. (EAPSI); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0014560

OSTI ID:: 1772333

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 5 Vol. 124; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Formulation of Multicomponent Lattice Gas Model Cluster Expansions Parameterized on Ab Initio Data: An Introduction to the Ab Initio Mean-Field Augmented Lattice Gas Modeling Code

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