Department Publications

2020s

2021

5. A General Algorithm for Calculating Irreducible Brillouin Zones

   Jeremy J. Jorgensen^†, John E. Christensen^‡, Tyler J. Jarvis, and Gus L. W. Hart

   Commun. Comput. Phys. 31 (2), 495-515 (2021).
   
6. The AFLOW Library of Crystallographic Prototypes: Part 3

   David Hicks, Michael J. Mehl, Marco Esters, Corey Oses, Ohad Levy, Gus L.W. Hart, Cormac Toher, and Stefano Curtarolo

   Comput. Mater. Sci. 199, 110450 (2021).
   
7. Machine learning for alloys

   Gus L. W. Hart, Tim Mueller, Cormac Toher, and Stefano Curtarolo

   Nat. Rev. Mater. 6, 730-755 (2021).
   
8. Effectiveness of smearing and tetrahedron methods: best practices in DFT codes

   Jeremy Jorgensen^† and Gus L W Hart

   Model. Simul. Mater. Sci. Eng. 29 (6), 065014 (2021).
   
9. Machine-learned interatomic potentials for alloys and alloy phase diagrams

   Conrad W. Rosenbrock^†, Konstantin Gubaev, Alexander V. Shapeev, Livia B. Pártay, Noam Bernstein, Gábor Csányi, and Gus L. W. Hart

   NPJ Comput. Mater. 7 (1), 24 (2021).
   

^‡Undergraduate Student Author

^†Graduate Student Author