Designing meaningful density functional theory calculations in materials science—a primer

Ann E. Mattsson1, Peter A. Schultz1, M. P. Desjarlais2, Thomas R. Mattsson2, Kevin Leung3
1Computational Materials and Molecular Biology, Sandia National Laboratories Albuquerque, NM 87185, USA
2HEDP Theory/ICF Target Design, Sandia National Laboratories Albuquerque, NM 87185, USA
3Biomolecular Materials and Interfaces, Sandia National Laboratories Albuquerque, NM 87185, USA

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