Formulation of Multicomponent Lattice Gas Model Cluster Expansions Parameterized on Ab Initio Data [electronic resource] : An Introduction to the Ab Initio Mean-Field Augmented Lattice Gas Modeling Code.
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 n...
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| Format: | Government Document Electronic eBook |
| Language: | English |
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Washington, D.C. : Oak Ridge, Tenn. :
United States. Department of Energy. Office of Science ; Distributed by the Office of Scientific and Technical Information, U.S. Department of Energy,
2019.
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MARC
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| 245 | 0 | 0 | |a Formulation of Multicomponent Lattice Gas Model Cluster Expansions Parameterized on Ab Initio Data |h [electronic resource] : |b An Introduction to the Ab Initio Mean-Field Augmented Lattice Gas Modeling Code. |
| 260 | |a Washington, D.C. : |b United States. Department of Energy. Office of Science ; |a Oak Ridge, Tenn. : |b Distributed by the Office of Scientific and Technical Information, U.S. Department of Energy, |c 2019. | ||
| 300 | |a Size: p. 2923-2938 : |b digital, PDF file. | ||
| 336 | |a text |b txt |2 rdacontent. | ||
| 337 | |a computer |b c |2 rdamedia. | ||
| 338 | |a online resource |b cr |2 rdacarrier. | ||
| 500 | |a Published through Scitech Connect. | ||
| 500 | |a 12/06/2019. | ||
| 500 | |a "Journal ID: ISSN 1932-7447." | ||
| 500 | |a ": US2206956." | ||
| 500 | |a Collinge, Greg ; Groden, Kyle ; Stampfl, Catherine ; McEwen, Jean-Sabin ; | ||
| 500 | |a Washington State Univ., Pullman, WA (United States) | ||
| 500 | |a NSF East Asia and Pacific Summer Inst. (EAPSI) | ||
| 520 | 3 | |a 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. | |
| 536 | |b SC0014560. | ||
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| 650 | 7 | |a 71 classical and quantum mechanics, general physics |2 local. | |
| 650 | 7 | |a 75 condensed matter physics, superconductivity and superfluidity |2 local. | |
| 650 | 7 | |a 74 atomic and molecular physics |2 local. | |
| 650 | 7 | |a 97 mathematics and computing |2 local. | |
| 650 | 7 | |a Algorithms |2 local. | |
| 650 | 7 | |a Energy |2 local. | |
| 650 | 7 | |a Cluster chemistry |2 local. | |
| 650 | 7 | |a Lattices |2 local. | |
| 650 | 7 | |a Density functional theory |2 local. | |
| 650 | 7 | |a Classical and quantum mechanics, general physics |2 local. | |
| 650 | 7 | |a Condensed matter physics, superconductivity and superfluidity |2 local. | |
| 650 | 7 | |a Atomic and molecular physics |2 local. | |
| 650 | 7 | |a Mathematics and computing |2 local. | |
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| 710 | 2 | |a National Science Foundation (U.S.). |4 spn. | |
| 710 | 1 | |a United States. |b Department of Energy. |b Chicago Operations Office. |f res. | |
| 710 | 1 | |a United States. |b Department of Energy. |b Office of Scientific and Technical Information |4 dst. | |
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