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Search Publications by: Zachary Trautt (Fed)

Displaying 26 - 30 of 30

Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization

September 18, 2015

Author(s)

Zachary T. Trautt, Chandler A. Becker, Francesca M. Tavazza

The Materials Genome Initiative seeks to significantly decrease the cost and time of development and integration of new materials. Within the domain of atomistic simulations, several roadblocks stand in the way of reaching this goal. While the NIST

Application of Data Science Tools to Quantify and Distinguish between Structures and Models in Molecular Dynamics Datasets

August 3, 2015

Author(s)

Surya R. Kalidindi, Joshua Gomberg, Zachary Trautt, Chandler Becker

Structure quantification is key to successful mining and extraction of core materials knowledge from both multiscale simulations as well as multiscale experiments. The main challenge stems from the need to transform the inherently high dimensional

Considerations for choosing and using force fields and interatomic potentials in materials science and engineering

October 31, 2013

Author(s)

Chandler A. Becker, Francesca M. Tavazza, Zachary T. Trautt, Robert A. Buarque de Macedo

Atomistic simulations are increasingly important in scientific and engineering application. However, the chosen potential affects the simulation answer, sometimes significantly. Here we give some examples of this dependence and outline a set of