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quickstep [2014/04/05 11:40]
oschuett [References]
quickstep [2014/11/15 17:43] (current)
oschuett
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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,​ and a good conservation of the constant of motion is obtained. This is shown on the left for a 10ps NVE simulation of a sample of 64 water molecules at room temperature. The upper line is the ionic kinetic energy and the lower line is the constant of motion (total energy). Stable Born-Oppenheimer molecular dynamics can be performed efficiently,​ and a good conservation of the constant of motion is obtained. This is shown on the left for a 10ps NVE simulation of a sample of 64 water molecules at room temperature. The upper line is the ionic kinetic energy and the lower line is the constant of motion (total energy).
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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 }}
  
  
quickstep.txt ยท Last modified: 2014/11/15 17:43 by oschuett