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fireball [2014/07/08 11:37] prokop |
fireball [2018/02/15 12:16] jesus |
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===== Introduction ===== | ===== Introduction ===== | ||
- | A project ''FireballTG'' is a branch version of a simulation package [[http://www.fireball-dft.org|Fireball]]. ''FireballTG'' provides several differences with respect to the original Fireball code. | + | A project ''FireballTG'' is a branch version of a simulation package [[http://www.fireball-dft.org|Fireball]]. ''FireballTG'' provides several differences with respect to the original Fireball code. It can be obtained from [[https://github.com/fireball-QMD/progs/]]. |
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- [[Si111: surface relaxation|Structure optimization]] | - [[Si111: surface relaxation|Structure optimization]] | ||
- [[Si111: surface electronic structure| Band structure]] | - [[Si111: surface electronic structure| Band structure]] | ||
+ | - Surface: Cu(111)-(1x1) | ||
+ | - [[Cu bulk structure optimization]] | ||
+ | - [[Cu 111 surface and k-points sampling]] | ||
- Others | - Others | ||
- [[Calculate real-space electronic density]] | - [[Calculate real-space electronic density]] | ||
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- [[Constrain DFT]] | - [[Constrain DFT]] | ||
- [[Calculate U-function]] | - [[Calculate U-function]] | ||
+ | - [[Calculate e-ph coupling]] | ||
+ | - [[MDET]] | ||
+ | - Development ( Not in official version ) | ||
+ | - [[Absorbtion spectra by Fermi golden Rule]] | ||
+ | - [[Band structure of nanocrystals]] | ||
+ | - [[Number of accessible atoms for electronic state]] | ||
+ | - Development Fireball & Amber | ||
+ | - [[Fireball 18.02 & AmberTools 17]] | ||
===== Results ===== | ===== Results ===== |