quickstep
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quickstep [2014/04/05 09:40] – [References] oschuett | quickstep [2020/05/22 19:22] – [References] tkuehne | ||
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===== Goals ===== | ===== Goals ===== | ||
- | {{lumo.jpg }} | + | {{lumo.png }} |
Provide a freely available computer code to perform accurate and efficient DFT | Provide a freely available computer code to perform accurate and efficient DFT | ||
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==== Stable Molecular Dynamics ==== | ==== Stable Molecular Dynamics ==== | ||
- | {{ const_of_motion.jpg }} | + | {{ const_of_motion.png }} |
Stable Born-Oppenheimer molecular dynamics can be performed efficiently, | Stable Born-Oppenheimer molecular dynamics can be performed efficiently, | ||
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== A DNA crystal (2 x 16 base pairs). == | == A DNA crystal (2 x 16 base pairs). == | ||
- | {{ dna_small.jpg }} | + | {{ dna_small.png }} |
== A C540 bucky ball and one of its electronic states. == | == A C540 bucky ball and one of its electronic states. == | ||
- | {{ c540_small.jpg }} | + | {{ c540_small.png }} |
===== References ===== | ===== References ===== | ||
+ | * CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, | ||
* Quickstep: fast and accurate density functional calculations using a mixed Gaussian and plane waves approach, J. VandeVondele, | * Quickstep: fast and accurate density functional calculations using a mixed Gaussian and plane waves approach, J. VandeVondele, | ||
- | * Quickstep: Make the atoms dance, M. Krack and M. Parrinello, [[http://webarchiv.fz-juelich.de/ | + | * Quickstep: Make the atoms dance, M. Krack and M. Parrinello, [[https://juser.fz-juelich.de/ |
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* An efficient orbital transformation method for electronic structure calculations, | * An efficient orbital transformation method for electronic structure calculations, |
quickstep.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1