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标题: CP2K计算二维体系时Poisson solver如何选择？ [打印本页]

作者
Author: QEQEIop 时间: 2023-11-4 22:39
标题: CP2K计算二维体系时Poisson solver如何选择？
是这样的，我需要计算一个体系，只想考虑在XY方向的周期性。设置成XYZ（Poisson_solver设置成PERIODIC）也是可以解的，但是需要的资源可能会多一些。我想简化计算，因此想设置成二维。
ANALYTIC ，MT，IMPLICIT 这几个哪个好一些？（WAVELET 要旋转所以不考虑）
请各位老师不吝赐教！

PERIODIC PERIODIC is only available for fully (3D) periodic systems.
ANALYTIC ANALYTIC is available for 0D, 1D and 2D periodic solutions using analytical green functions in the g space (slow convergence).
MT MT (Martyna Tuckermann) decoupling that interacts only with the nearest neighbor. Beware results are completely wrong if the cell is smaller than twice the cluster size (with electronic density). Available for 0D and 2D systems.
MULTIPOLE MULTIPOLE uses a scheme that fits the total charge with one gaussian per atom. Available only for cluster (0D) systems.
WAVELET WAVELET allows for 0D, 2D (but only PERIODIC XZ) and 3D systems. It does not require very large unit cells, only that the density goes to zero on the faces of the cell. The use of PREFERRED_FFT_LIBRARY FFTSG is required.
IMPLICIT IMPLICIT allows for 0D, 1D, 2D and 3D systems.

作者
Author: sobereva 时间: 2023-11-5 12:09
参考北京科音CP2K第一性原理计算培训班（http://www.keinsci.com/workshop/KFP_content.html）的ppt：
(, 下载次数 Times of downloads: 14)

作者
Author: QEQEIop 时间: 2023-11-5 16:45

sobereva 发表于 2023-11-5 12:09
参考北京科音CP2K第一性原理计算培训班（http://www.keinsci.com/workshop/KFP_content.html）的ppt：

谢谢Sob老师！

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