Ann E Mattsson et al 2005 Modelling Simul. Mater. Sci. Eng. 13 R1 doi:10.1088/0965-0393/13/1/R01
Designing meaningful density functional theory calculations in materials science—a primer
REVIEW ARTICLEAnn E Mattsson1, Peter A Schultz1, Michael P Desjarlais2, Thomas R Mattsson2 and Kevin Leung3
Show affiliationsTOPICAL REVIEW
Density functional theory (DFT) methods for calculating the quantum mechanical ground states of condensed matter systems are now a common and significant component of materials research. The growing importance of DFT reflects the development of sufficiently accurate functionals, efficient algorithms and continuing improvements in computing capabilities. As the materials problems to which DFT is applied have become large and complex, so have the sets of calculations necessary for investigating a given problem. Highly versatile, powerful codes exist to serve the practitioner, but designing useful simulations is a complicated task, involving intricate manipulation of many variables, with many pitfalls for the unwary and the inexperienced. We discuss several of the most important issues that go into designing a meaningful DFT calculation. We emphasize the necessity of investigating these issues and reporting the critical details.
- PACS
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71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
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Issue 1 (January 2005)
Received 9 July 2004, in final form 8 October 2004
Published 18 November 2004
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Designing meaningful density functional theory calculations in materials science—a primer
Ann E Mattsson et al 2005 Modelling Simul. Mater. Sci. Eng. 13 R1
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