quickstep
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
quickstep [2013/06/17 13:12] – [Efficiency] 129.132.169.21 | quickstep [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
---|---|---|---|
Line 4: | Line 4: | ||
===== Goals ===== | ===== Goals ===== | ||
- | {{::lumo.jpg?nolink |}} | + | {{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 | ||
Line 14: | Line 14: | ||
Shown on the left is a representation of the lowest unoccupied molecular orbital | Shown on the left is a representation of the lowest unoccupied molecular orbital | ||
- | (LUMO) of a sample 256 water molecules (see also our [picture gallery](#pictures)). | + | (LUMO) of a sample 256 water molecules (see also our [[#picture gallery]]). |
- | Quickstep is [[wiki:download | a part of CP2K]]. | + | Quickstep is [[download | a part of CP2K]]. |
===== Methods ===== | ===== Methods ===== | ||
The following is an incomplete list of the methods that provide the core of the | The following is an incomplete list of the methods that provide the core of the | ||
- | Quickstep (QS) code. More complete information can be found in the [references](#ref). | + | Quickstep (QS) code. More complete information can be found in the [[#references]]. |
Line 55: | Line 55: | ||
==== Accuracy ==== | ==== Accuracy ==== | ||
- | {{:distances.png?nolink|}} | + | {{ distances.png }} |
Maintaining good accuracy throughout is an important target, and a sequence of | Maintaining good accuracy throughout is an important target, and a sequence of | ||
systematically improving basis sets for use with the | systematically improving basis sets for use with the | ||
Line 70: | Line 71: | ||
==== 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, | ||
Line 82: | Line 83: | ||
== A DNA crystal (2 x 16 base pairs). == | == A DNA crystal (2 x 16 base pairs). == | ||
- | {{ :dna_small.jpg?nolink |}} | + | {{ 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?nolink |}} | + | {{ 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://www.fz-juelich.de/ | + | * Quickstep: Make the atoms dance, M. Krack and M. Parrinello, [[https://juser.fz-juelich.de/ |
| | ||
- | * An efficient orbital transformation method for electronic structure calculations, | + | * An efficient orbital transformation method for electronic structure calculations, |
| | ||
- | * All-electron ab-initio molecular dynamics, M. Krack and M. Parrinello, [[http://dx.doi.org/10.1039/ | + | * All-electron ab-initio molecular dynamics, M. Krack and M. Parrinello, [[doi>10.1039/ |
| | ||
- | * The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations, | + | * The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations, |
- | * A hybrid Gaussian and plane wave density functional scheme, G. Lippert, J. Hutter, and M. Parrinello [[http://dx.doi.org/10.1080/ | + | * A hybrid Gaussian and plane wave density functional scheme, G. Lippert, J. Hutter, and M. Parrinello [[doi>10.1080/ |
quickstep.1371474764.txt.gz · Last modified: 2020/08/21 10:15 (external edit)