quickstep
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
quickstep [2014/03/28 10:14] – fixed broken link oschuett | quickstep [2020/03/04 16:31] – [References] krack | ||
---|---|---|---|
Line 4: | Line 4: | ||
===== 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 | ||
Line 71: | 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 83: | Line 83: | ||
== 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 ===== | ||
- | * 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, [[pdf> |
| | ||
- | * 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.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1