publication . Preprint . 2016

Density functionals from deep learning

McMahon, Jeffrey M.;
Open Access English
  • Published: 01 Aug 2016
Abstract
Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep learning is developed to approximate this functional. Deep learning allows computational models that are capable of naturally discovering intricate structure in large and/or high-dimensional data sets, with multiple levels of abstraction. As no assumptions are made as to the form of this structure, this approach is much more powerful and flexible than traditional approaches. As an example application, the model is shown to perform...
Subjects
free text keywords: Physics - Computational Physics, Physics - Chemical Physics
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