The DOI matches its Crossref record; 6 of the 6 references it cites were found in a registry or an index.
First-principles simulation: ideas, illustrations and the CASTEP code
Open accessAbstract
First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. Here I look at the basics of the suject, give a brief review of the theory, examining the strengths and weaknesses of its implementation, and illustrating some of the ways simulators approach problems through a small case study. I also discuss why and how modern software design methods have been used in writing a completely new modular version of the CASTEP code.
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Cites
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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From ultrasoft pseudopotentials to the projector augmented-wave method
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Self-Consistent Equations Including Exchange and Correlation Effects
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Thermal Contraction and Disordering of the Al(110) Surface
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Cited by
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
Momma, K., & Izumi, F. (2011) · Journal of Applied Crystallography · doi:10.1107/s0021889811038970 · Cited by 26,054
Terahertz spectroscopy and imaging - Modern techniques and applications
Jepsen, P. U., Cooke, D. G., & Koch, M. (2011) · Laser & Photonics Reviews · doi:10.1002/lpor.201000011 · Cited by 2,091
2D/2D Heterojunction of Ultrathin MXene/Bi2WO6 Nanosheets for Improved Photocatalytic CO2 Reduction
Cao, S., Shen, B., Tong, T., Fu, J., & Yu, J. (2018) · Advanced Functional Materials · doi:10.1002/adfm.201800136 · Cited by 1,543
Bučko, T., Hafner, J., Lebègue, S., & Ángyán, J. G. (2010) · The Journal of Physical Chemistry A · doi:10.1021/jp106469x · Cited by 1,121
From DFT to machine learning: recent approaches to materials science–a review
Schleder, G. R., Padilha, A. C. M., Acosta, C. M., Costa, M., & Fazzio, A. (2019) · Journal of Physics: Materials · doi:10.1088/2515-7639/ab084b · Cited by 852
Metadata
- Authors
- Segall, M. D., Lindan, P. J. D., Probert, M. J., Pickard, C. J., Hasnip, P. J., Clark, S. J., & Payne, M. C.
- Venue
- Journal of Physics: Condensed Matter
- Publisher
- IOP Publishing
- Published
- 2002-03-08
- Volume
- 14
- Issue
- 11
- Pages
- 2717-2744
- ISSN
- 0953-8984 (ISSN-L)
- 1361-648X
- OpenAlex
- W2166244948
- Cited by
- 11,853
- References
- 6
- FWCI
- 51.71
- Type
- journal article
- Language
- en
- Open access
- bronze
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