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.

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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Bibliographic Details
Online Access: Full Text (via OSTI)
Corporate Author: United States. Department of Energy. Chicago Operations Office
Format: Government Document Electronic eBook
Language:English
Published: 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.
Subjects:
71 classical and quantum mechanics, general physics
75 condensed matter physics, superconductivity and superfluidity
74 atomic and molecular physics
97 mathematics and computing
Algorithms
Energy
Cluster chemistry
Lattices
Density functional theory
Classical and quantum mechanics, general physics
Condensed matter physics, superconductivity and superfluidity
Atomic and molecular physics
Mathematics and computing

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Call Number: E 1.99:1772333
E 1.99:1772333 Available

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