present - Theory Department of the FHI
present - Theory Department of the FHI
present - Theory Department of the FHI
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State <strong>of</strong> periodic hybrid functionals in <strong>FHI</strong>-aims<br />
Levchenko, Ren, Wieferink, Johanni, Blum, Rinke, Scheffler 2012<br />
• Long-standing “most wanted” feature in <strong>the</strong> code<br />
• Now stable (single-point geometries) in an effective O(N) implementation<br />
Zincblende GaAs<br />
Becke,<br />
Burke,<br />
Perdew,<br />
Ernzerh<strong>of</strong>f,<br />
o<strong>the</strong>rs<br />
HSE06 - GaAs, tight, 48 CPUs, no symmetry use yet(!)<br />
2 atom cell, k-grid 8x8x8<br />
Time for Kij:<br />
63 s<br />
16 atom cell, k-grid 4x4x4 311 s<br />
128 atom cell, k-grid 2x2x2 3629 s<br />
Scaling<br />
exponent<br />
• Forces, relaxation: “Experimental” - first implementation, small basis sets at <strong>present</strong>!<br />
0.77<br />
1.18
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