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CPMD: Car-Parrinello molecular dynamics
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Jürg Hutter
Veröffentlicht/Copyright:
25. September 2009
Abstract
We present the ab initio molecular dynamics code CPMD. This plane wave/pseudopotential based Kohn-Sham density functional code with a rich set of features is successfully applied to calculate static and dynamic properties for a wide range of molecules and materials. Its flexibility and high performance on many computer platforms make it an optimal tool for the study of liquids, surfaces, crystals as well as biomolecules.
:
Published Online: 2009-9-25
Published in Print: 2005-5-1
© by Oldenbourg Wissenschaftsverlag, München
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Artikel in diesem Heft
- 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
Artikel in diesem Heft
- 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
