The DOI matches its Crossref record; 59 of the 59 references it cites were found in a registry or an index.
Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research
Open accessAbstract
The development of modern materials science has led to a growing need to understand the phenomena determining the properties of materials and processes on an atomistic level. The interactions between atoms and electrons are governed by the laws of quantum mechanics; hence, accurate and efficient techniques for solving the basic quantum-mechanical equations for complex many-atom, many-electron systems must be developed. Density functional theory (DFT) marks a decisive breakthrough in these efforts, and in the past decade DFT has had a rapidly growing impact not only on fundamental but also industrial research. This article discusses the fundamental principles of DFT and the highly efficient computational tools that have been developed for its application to complex problems in materials science. Also highlighted are state-of-the-art applications in many areas of materials research, such as structural materials, catalysis and surface science, nanomaterials, and biomaterials and geophysics.
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Cites
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Self-citationSaal, J. E., Kirklin, S., Aykol, M., Meredig, B., & Wolverton, C. (2013) · JOM · doi:10.1007/s11837-013-0755-4 · Cited by 2,584
Self-citationThackeray, M. M., Wolverton, C., & Isaacs, E. D. (2012) · Energy & Environmental Science · doi:10.1039/c2ee21892e · Cited by 2,515
Self-citationHautier, G., Fischer, C. C., Jain, A., Mueller, T., & Ceder, G. (2010) · Chemistry of Materials · doi:10.1021/cm100795d · Cited by 580
Self-citationMachine Learning Modeling for Accelerated Battery Materials Design in the Small Data Regime
Sendek, A. D., Ransom, B., Cubuk, E. D., Pellouchoud, L. A., Nanda, J., & Reed, E. J. (2022) · Advanced Energy Materials · doi:10.1002/aenm.202200553 · Cited by 100
Metadata
- Authors
- Hafner, J., Wolverton, C., & Ceder, G.
- Venue
- MRS Bulletin
- Published
- 2006-09
- Volume
- 31
- Issue
- 9
- Pages
- 659-668
- ISSN
- 0883-7694 (ISSN-L)
- 1938-1425
- OpenAlex
- W2157955200
- Cited by
- 369
- References
- 59
- FWCI
- 7.52
- Type
- journal article
- Language
- en
- Open access
- bronze
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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