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

By Ann E. Mattsson, P. Schultz, M. Desjarlais, T. Mattsson, K. Leung. 2004

354 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/9e57d4b4d5eec0f1b65fe774638b6d97a99f5f53

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Carlo Pierleoni
2. Miguel A. Morales
3. Mgd Marc Geers
4. Gábor Csányi
5. S. Foiles
6. Jeffrey M. McMahon
7. David M. Ceperley
8. Ellad B. Tadmor

In Materials Chemistry

1. Javier Llorca
2. Mgd Marc Geers
3. Wei Cai
4. S. Foiles
5. Gábor Csányi
6. Vasily V. Bulatov
7. Ellad B. Tadmor
8. Carlos Gonz'alez

Citations in the corpus

• The Properties of Hydrogen and Helium Under Extreme Conditions (2011, methodology): “For a more detailed discussion of DFT and FPMD methods, see (Dykstra, 2005; Fiolhais et al., 2003; Hafner, 2008; Martin, 2004; Marx and Hutter, 2009; Mattsson et al., 2005; Parr and Weitao, 1994).”
• Survey on wetting of SiC by molten metals (2010, methodology): “An efficient way to study these interactions and to quantify their effects in terms of adhesion energy is offered by modeling, through molecular dynamics approaches or by applying the Density Functional Theory (DFT) [89–92,104–107].”
• Roadmap on multiscale materials modeling (2020, background): “structure calculations themselves introduce model form errors in choice of density functional that can only be crudely estimated [19].”