The DOI matches its Crossref record; 36 of the 36 references it cites were found in a registry or an index.
Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics
Open accessAbstract
Abstract The package fhi96md is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave basis-set. For exchange and correlation both the local density and generalized gradient approximations are implemented. The code has a low storage demand and performs efficiently on low budget personal computers as well as high performance computers.
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Citations
Cites
Special points for Brillouin-zone integrations
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Self-Consistent Equations Including Exchange and Correlation Effects
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Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,711
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Hoover, W. G. (1985) · Physical Review A · doi:10.1103/physreva.31.1695 · Cited by 23,465
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A unified formulation of the constant temperature molecular dynamics methods
Nosé, S. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447334 · Cited by 19,152
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
Perdew, J. P. (1986) · Physical Review B · doi:10.1103/physrevb.33.8822 · Cited by 18,777
Efficient pseudopotentials for plane-wave calculations
Troullier, N., & Martins, J. L. (1991) · Physical Review B · doi:10.1103/physrevb.43.1993 · Cited by 16,148
Ground State of the Electron Gas by a Stochastic Method
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Cited by
First-principles calculations for defects and impurities: Applications to III-nitrides
Van de Walle, C. G., & Neugebauer, J. (2004) · Journal of Applied Physics · doi:10.1063/1.1682673 · Cited by 3,257
Self-citationKokalj, A. (2003) · Computational Materials Science · doi:10.1016/s0927-0256(03)00104-6 · Cited by 1,916
Universal alignment of hydrogen levels in semiconductors, insulators and solutions
Van de Walle, C. G., & Neugebauer, J. (2003) · Nature · doi:10.1038/nature01665 · Cited by 1,250
Self-citationSecond-order optical response in semiconductors
Sipe, J. E., & Shkrebtii, A. I. (2000) · Physical Review B · doi:10.1103/physrevb.61.5337 · Cited by 910
Theoretical investigation of native defects, impurities, and complexes in aluminum nitride
Stampfl, C., & Van de Walle, C. G. (2002) · Physical Review B · doi:10.1103/physrevb.65.155212 · Cited by 276
Metadata
- Authors
- Bockstedte, M., Kley, A., Neugebauer, J., & Scheffler, M.
- Venue
- Computer Physics Communications
- Publisher
- Elsevier BV
- Published
- 1997-12
- Volume
- 107
- Issue
- 1-3
- Pages
- 187-222
- ISSN
- 0010-4655 (ISSN-L)
- OpenAlex
- W2086633026
- Cited by
- 666
- References
- 36
- FWCI
- 33.09
- Type
- journal article
- Language
- en
- Open access
- green
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- Bockstedte, M., Kley, A., Neugebauer, J., & Scheffler, M. (1997). Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics. Computer Physics Communications. https://doi.org/10.1016/s0010-4655(97)00117-3
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
