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Simulation of structural phase transitions by metadynamics
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Roman Martoňák
Published/Copyright:
September 25, 2009
Abstract
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illus trated on various kinds of crystals and the advantages with respect to previous schemes are emphasized. The relevance of the new method for the problem of crystal structure prediction is also discussed.
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Published Online: 2009-9-25
Published in Print: 2005-5-1
© by Oldenbourg Wissenschaftsverlag, München
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Articles in the same Issue
- Editorial
- Chemical bonding in crystals: new directions
- First-principle studies of the lattice dynamics of crystals, and related properties
- Electronic structure and magnetic properties of solids
- Simulation of structural phase transitions by metadynamics
- Calculation of lattice energies of organic crystals: the PIXEL integration method in comparison with more traditional methods
- First-principle study of materials involved in incommensurate transitions
- Crystallography of selected high pressure elemental solids
- Ab initio theory of planetary materials
- CPMD: Car-Parrinello molecular dynamics
- GULP: Capabilities and prospects
- Program LMTART for electronic structure calculations
- A brief introduction to the ABINIT software package
- The DL_POLY molecular dynamics package
- First principles methods using CASTEP
- CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals
- First-principles codes for computational crystallography in the Quantum-ESPRESSO package
- GDIS: a visualization program for molecular and periodic systems
- STM3: a chemistry visualization platform
