Timeline for Plane wave expansion of the wavefunction for periodic material modelling
Current License: CC BY-SA 4.0
7 events
| when toggle format | what | by | license | comment | |
|---|---|---|---|---|---|
| Dec 18, 2023 at 9:48 | vote | accept | mle | ||
| Dec 18, 2023 at 1:11 | answer | added | Phil Hasnip | timeline score: 3 | |
| Dec 4, 2023 at 14:31 | comment | added | Phil Hasnip | The limitation is that the solution is forced to be completely periodic, and the main limiting part of this is the phase-periodicity (since the magnitude does have the periodicity of the potential), which is controlled by the k-points. | |
| Dec 3, 2023 at 10:39 | comment | added | mle | Since every cell cannot be used in the simulation, there must be a limitation somewhere or some tricks. Also there must be some interaction between neighboring cells and the simulation cell. Given a cutoff energy what is the upper boundaries of the following sum $u(r) = \sum_{k}\sum_{G}c_{k,G}e^{i(G+k)\cdot r}$? Where $u$ is a solution of $-\frac{1}{2}\Delta \psi + V \psi = E\psi$, with $V$ a periodic potential. @PhilHasnip | |
| Dec 2, 2023 at 3:06 | comment | added | Phil Hasnip | It is "k" which gives the equivalent of the "number of cells", not G. G is a reciprocal lattice vector, so any function of G is infinitely periodic with the period of the simulation cell. | |
| Nov 20, 2023 at 21:42 | history | edited | mle | CC BY-SA 4.0 |
added 34 characters in body
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| Nov 20, 2023 at 21:21 | history | asked | mle | CC BY-SA 4.0 |