Introduction to the Octopus code - TDDFT.org
Introduction to the Octopus code - TDDFT.org
Introduction to the Octopus code - TDDFT.org
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Real space grid characteristics<br />
Natural boundary conditions for different problems.<br />
Systematically improve discretisation quality:<br />
Decrease <strong>the</strong> spacing.<br />
Increase <strong>the</strong> box size.<br />
Orthogonal “basis set”.<br />
Independent of a<strong>to</strong>mic positions (no Pulay forces).<br />
Problems:<br />
Breaking of translational invariance: egg-box effect.<br />
Breaking of rotational invariance.<br />
X. Andrade (EHU/UPV) <strong>Introduction</strong> <strong>to</strong> Oc<strong>to</strong>pus Benasque, September 2008 9 / 20
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