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H2O hydrogen bonding in density-functional theory
Abstract
The sublimation energy, lattice constants, and bulk modulus of a periodic model of the common phase of ice, Ih, vary dramatically when calculated with several commonly employed approximations to the electron exchange-correlation energy functional. Several gradient-corrected functionals give accurate descriptions of this hydrogen-bonded material.
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Research works printed but not linked: 2
- D. R. Hamann, 1996, Quantum Theory of Real Materials
- P. V. Hobbs, 1974, Ice Physics
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Metadata
- Authors
- Hamann, D. R.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1997-04-15
- Volume
- 55
- Issue
- 16
- Pages
- R10157-R10160
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2079483733
- Cited by
- 248
- References
- 0
- FWCI
- 5.01
- Type
- journal article
- Language
- en
- Open access
- closed
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