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"Computational material science tools have revolutionized the evaluation of neutron thermal scattering laws.  All of the new thermal scattering laws including in the new US national ENDF/B-VIII.0 nuclear data library were developed using DFT or MD simulations.  The vast majority were developed by MedeA users using VASP, PHONON, and LAMMPS."

-Michael L. Zerkle, Ph.D.

Senior Advisor, Reactor Physics Methods Development, Naval Nuclear Laboratory

Publications

Machine-learned interatomic potentials: Recent developments and prospective applications

2023

Volker Eyert, Jonathan Wormald, William A. Curtin, and Erich Wimmer

Polyvalent machine-learned potential for cobalt: From bulk to nanoparticles

2024

Marthe Bideault, Jérome Creuze, Ryoji Asahi and Erich Wimmer

2011

R Weihrich, S F Matar, I Anusca, F Pielnhofer, P Peter, F Bachhuber, and Volker Eyert

2011

Chotard, Jean-Noël, Wan Si Tang, Pascal Raybaud, and Raphaël Janot

2011

P E Krajewski, L G Hector, Y Qi, R K Mishra, A K Sachdev, A F Bower, and W A Curtin

2011

D A Bardwell, C S Adjiman, Y A Arnautova, E Bartashevich, S X M Boerrigter, D E Braun, A J Cruz-Cabeza, G M Day, R G Della Valle, G R Desiraju, B P van Eijck, J C Facelli, M B Ferraro, D Grillo, M Habgood, D W M Hofmann, F Hofmann, K V J Jose, P G Karamertzanis, A V Kazantsev, J Kendrick, L N Kuleshova, F J J Leusen, A V Maleev, A J Misquitta, S Mohamed, R J Needs, M A Neumann, D Nikylov, A M Orendt, R Pal, C C Pantelides, C J Pickard, L S Price, S L Price, H A Scheraga, J van de Streek, T S Thakur, S Tiwari, E Venuti, and I K Zhitkov

2011

Schöllhammer, G., Herzig, P., Walter Wolf, Vajda, P., & Yvon, K.

2011

S Bratos, M Wulff, J-C Leicknam, R Vuilleumier, and Xavier Rozanska

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