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21 October 2024
11:39 | Structure optimization diffhist 0 Schlipf talk contribs (→RMM-DIIS) |
N 11:32 | Category:Crystal momentum diffhist +5,523 Huebsch talk contribs (Created page with "A crystal is characterized by the fact that it obeys translational symmetry. In many calculations, we only consider the primitive crystal unit cell to save computational time. However in a realistic bulk material, interactions go beyond the primitive unit cell. The concept of '''crystal momentum''' is crucial in order to take into account interactions that go beyond the primitive unit cell during the simulation and it is a consequence of translational invariance. Fo...") |
18 October 2024
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11:15 | Structure optimization 4 changes history +161 [Schlipf (4×)] | |||
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11:15 (cur | prev) +19 Schlipf talk contribs (→References) | ||||
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11:13 (cur | prev) 0 Schlipf talk contribs | ||||
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11:13 (cur | prev) +91 Schlipf talk contribs (→References) | ||||
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11:11 (cur | prev) +51 Schlipf talk contribs |
11:14 | Category:Ionic minimization diffhist +28 Schlipf talk contribs (→How to) |
17 October 2024
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14:01 | Thermodynamic integration 3 changes history +5,794 [Karsai (3×)] | |||
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14:01 (cur | prev) +7,116 Karsai talk contribs Tag: Manual revert | ||||
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13:57 (cur | prev) −7,116 Karsai talk contribs (Blanked the page) Tags: Blanking Reverted | ||||
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13:55 (cur | prev) +5,794 Karsai talk contribs |
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11:54 | Category:Electrostatics 3 changes history +185 [Svijay (3×)] | |||
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11:54 (cur | prev) +219 Svijay talk contribs (→How to) | ||||
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11:50 (cur | prev) 0 Svijay talk contribs (→How to) | ||||
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11:50 (cur | prev) −34 Svijay talk contribs (→How to) |
11:53 | LORBIT diffhist −41 Huebsch talk contribs (→Related tags and articles) |
09:49 | Category:Electronic minimization diffhist −7 Huebsch talk contribs (→Direct optimization) |
16 October 2024
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14:00 | Category:Advanced molecular-dynamics sampling 10 changes history −64 [Karsai (10×)] | |||
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14:00 (cur | prev) −49 Karsai talk contribs (→How to) | ||||
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13:56 (cur | prev) +30 Karsai talk contribs (→Thermodynamic integration) | ||||
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13:53 (cur | prev) −13 Karsai talk contribs (→How to) | ||||
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13:09 (cur | prev) +4 Karsai talk contribs (→How to) | ||||
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13:08 (cur | prev) +34 Karsai talk contribs (→How to) | ||||
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12:04 (cur | prev) −5 Karsai talk contribs (→Metadynamics) | ||||
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11:54 (cur | prev) −5 Karsai talk contribs (→How to) | ||||
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11:47 (cur | prev) −18 Karsai talk contribs (→Interface pinning) | ||||
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11:47 (cur | prev) −23 Karsai talk contribs (→How to) | ||||
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11:41 (cur | prev) −19 Karsai talk contribs (→How to) |
N 13:59 | Thermodynamic integration diffhist +1,322 Karsai talk contribs (Created page with "A detailed description of thermodynamic integration is given in reference {{cite|dorner:PRL:2018}}. The free energy of a fully interacting system can be written as the sum of the free energy a non-interacting reference system and the difference in the free energy of the fully interacting system and the non-interacting system ::<math> F_{1} = F_{0} + \Delta F_{0\rightarrow 1} </math>. Using thermodynamic integration the free energy difference between the two systems i...") |
11:53 | Metadynamics diffhist +1,575 Karsai talk contribs (Removed redirect to Category:Metadynamics) |
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11:52 | Interface pinning 4 changes history +3,111 [Karsai (4×)] | |||
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11:52 (cur | prev) −36 Karsai talk contribs (→References) | ||||
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11:51 (cur | prev) +19 Karsai talk contribs (→References) | ||||
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11:51 (cur | prev) +18 Karsai talk contribs (→References) | ||||
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11:47 (cur | prev) +3,110 Karsai talk contribs (Removed redirect to Category:Interface pinning) Tag: Removed redirect |
06:24 | Category:Parallelization diffhist +1 Huebsch talk contribs (→Theory) |
15 October 2024
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09:59 | Constrained molecular dynamics 8 changes history −831 [Karsai (8×)] | |||
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09:59 (cur | prev) +6 Karsai talk contribs (→References) | ||||
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09:58 (cur | prev) −5 Karsai talk contribs (→References) | ||||
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09:58 (cur | prev) −2 Karsai talk contribs (→References) | ||||
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09:58 (cur | prev) +16 Karsai talk contribs | ||||
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09:58 (cur | prev) −25 Karsai talk contribs | ||||
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09:57 (cur | prev) −44 Karsai talk contribs (→References) | ||||
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09:57 (cur | prev) −135 Karsai talk contribs | ||||
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09:41 (cur | prev) −642 Karsai talk contribs |
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09:57 | Category:Advanced molecular-dynamics sampling 7 changes history +50 [Karsai (7×)] | |||
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09:57 (cur | prev) +26 Karsai talk contribs (→Slow-growth approach) | ||||
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09:56 (cur | prev) +26 Karsai talk contribs (→Blue moon ensemble) | ||||
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09:56 (cur | prev) −4 Karsai talk contribs (→Constrained molecular dynamics) | ||||
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09:47 (cur | prev) +31 Karsai talk contribs (→Constrained molecular dynamics) | ||||
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09:42 (cur | prev) −40 Karsai talk contribs (→Constrained molecular dynamics) | ||||
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09:40 (cur | prev) −24 Karsai talk contribs (→How to) | ||||
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09:39 (cur | prev) +35 Karsai talk contribs (→Constrained molecular dynamics) |
09:22 | Known issues diffhist +16 Hampel talk contribs |