The DOI matches its Crossref record; 12 of the 12 references it cites were found in a registry or an index.
Predicting Crystal Structures: The Parrinello-Rahman Method Revisited
Open accessAbstract
By suitably adapting a recent approach [A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. U.S.A. 99, 12 562 (2002)]] we develop a powerful molecular dynamics method for the study of pressure-induced structural transformations. We use the edges of the simulation cell as collective variables and define a metadynamics that drives the system away from the local minimum towards a new crystal structure. In contrast to the Parrinello-Rahman method, our approach shows no hysteresis, and crystal structure transformations can occur at the equilibrium pressure. We illustrate the power of the method by studying the pressure-induced diamond to simple hexagonal phase transition in a model of silicon.
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Cites
Polymorphic transitions in single crystals: A new molecular dynamics method
Parrinello, M., & Rahman, A. (1981) · Journal of Applied Physics · doi:10.1063/1.328693 · Cited by 19,790
Self-citationNosé–Hoover chains: The canonical ensemble via continuous dynamics
Martyna, G. J., Klein, M. L., & Tuckerman, M. (1992) · The Journal of Chemical Physics · doi:10.1063/1.463940 · Cited by 5,924
Constant pressure molecular dynamics algorithms
Martyna, G. J., Tobias, D. J., & Klein, M. L. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467468 · Cited by 5,804
Molecular dynamics simulations at constant pressure and/or temperature
Andersen, H. C. (1980) · The Journal of Chemical Physics · doi:10.1063/1.439486 · Cited by 5,758
Laio, A., & Parrinello, M. (2002) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.202427399 · Cited by 5,626
Self-citationUnderstanding Molecular Simulation
Frenkel, D., Smit, B., Tobochnik, J., McKay, S. R., & Christian, W. (1997) · Computers in Physics · doi:10.1063/1.4822570 · Cited by 5,395
Crystal Structure and Pair Potentials: A Molecular-Dynamics Study
Parrinello, M., & Rahman, A. (1980) · Physical Review Letters · doi:10.1103/physrevlett.45.1196 · Cited by 3,701
Self-citationConstant pressure molecular dynamics for molecular systems
Nosé, S., & Klein, M. L. (1983) · Molecular Physics · doi:10.1080/00268978300102851 · Cited by 3,260
Hoover NPT dynamics for systems varying in shape and size
Melchionna, S., Ciccotti, G., & Lee Holian, B. (1993) · Molecular Physics · doi:10.1080/00268979300100371 · Cited by 1,119
Constant-pressure equations of motion
Hoover, W. G. (1986) · Physical Review A · doi:10.1103/physreva.34.2499 · Cited by 1,045
Cited by
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces
Behler, J., & Parrinello, M. (2007) · Physical Review Letters · doi:10.1103/physrevlett.98.146401 · Cited by 5,010
Self-citationCrystal structure prediction via particle-swarm optimization
Wang, Y., Lv, J., Zhu, L., & Ma, Y. (2010) · Physical Review B · doi:10.1103/physrevb.82.094116 · Cited by 2,747
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
Oganov, A. R., & Glass, C. W. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2210932 · Cited by 2,596
Laio, A., & Gervasio, F. L. (2008) · Reports on Progress in Physics · doi:10.1088/0034-4885/71/12/126601 · Cited by 1,619
Self-citationNeural network potential-energy surfaces in chemistry: a tool for large-scale simulations
Behler, J. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp21668f · Cited by 781
Metadata
- Authors
- Martoňák, R., Laio, A., & Parrinello, M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2003-02-20
- Volume
- 90
- Issue
- 7
- Pages
- 075503-075503
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2012700578
- Cited by
- 894
- References
- 12
- FWCI
- 11.17
- Type
- journal article
- Language
- en
- Open access
- green
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