Predicting crystal structures: the Parrinello-Rahman method revisited.

By R. Martoňák, Alessandro Laio, M. Computing, Manno, Switzerland., Eth Zurich, Physical Chemistry, Zurich. Physical Review Letters, 2002

667 citations recorded by the source corpus.

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.

Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics, Geophysics

View Paper: https://www.semanticscholar.org/paper/b2105c3939e85652dd65e3ddd2e916dd1a0c8995

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Klaus Schulten
2. Nikolaus Hansen
3. Artem R. Oganov
4. Colin W. Glass
5. R. Bernardi
6. Scott M. Woodley
7. Marcelo C. R. Melo
8. R. Catlow

In Condensed Matter Physics

1. Artem R. Oganov

In Geophysics

1. Nikolaus Hansen
2. Artem R. Oganov
3. Colin W. Glass
4. K. Hirose
5. Shigeaki Ono

Citations in the corpus

• Crystal structure prediction from first principles. (2008, methodology): “, and the newly developed metadynamics approach for predicting phases at non-zero temperatur”
• USPEX - Evolutionary crystal structure prediction (2006, methodology): “Many optimization methods, like simulated annealing [1,2], metadynamics [3,4], minima hopping [5] and evolutionary algorithms [6–8] have been applied.”
• Enhanced Sampling Techniques in Molecular Dynamics Simulations of Biological Systems (2014, positive): “2), suggesting that metadynamics can search through the entire free energy landscape, a well desired characteristic to study biological problems such as protein folding [46], molecular docking [47], phase transitions [48,49] and conformational changes [50].”