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Designing meaningful density functional theory calculations in materials science—a primer
Open accessAbstract
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.
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Cites
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Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Lin, Z., Zhigilei, L. V., & Celli, V. (2008) · Physical Review B · doi:10.1103/physrevb.77.075133 · Cited by 1,444
Calculation of the lattice constant of solids with semilocal functionals
Haas, P., Tran, F., & Blaha, P. (2009) · Physical Review B · doi:10.1103/physrevb.79.085104 · Cited by 956
Jamal, M., Bilal, M., Ahmad, I., & Jalali-Asadabadi, S. (2018) · Journal of Alloys and Compounds · doi:10.1016/j.jallcom.2017.10.139 · Cited by 531
In Situ Grown Epitaxial Heterojunction Exhibits High‐Performance Electrocatalytic Water Splitting
Zhu, C., Wang, A., Xiao, W., Chao, D., Zhang, X., Tiep, N. H., Chen, S., Kang, J., Wang, X., Ding, J., et al. (2018) · Advanced Materials · doi:10.1002/adma.201705516 · Cited by 499
Metadata
- Authors
- Mattsson, A. E., Schultz, P. A., Desjarlais, M. P., Mattsson, T. R., & Leung, K.
- Venue
- Modelling and Simulation in Materials Science and Engineering
- Publisher
- IOP Publishing
- Published
- 2004-11-19
- Volume
- 13
- Issue
- 1
- Pages
- R1-R31
- ISSN
- 0965-0393 (ISSN-L)
- 1361-651X
- OpenAlex
- W2061171004
- Cited by
- 435
- References
- 9
- FWCI
- 5.53
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Mattsson, A. E., Schultz, P. A., Desjarlais, M. P., Mattsson, T. R., & Leung, K. (2005). Designing meaningful density functional theory calculations in materials science—a primer. Modelling and Simulation in Materials Science and Engineering. https://doi.org/10.1088/0965-0393/13/1/r01
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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