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锐利的碎片

木虫 (正式写手)

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[交流] 【分享】elk-1.3.2 已有9人参与

主要:
实验性功能:tddft-lrc
芯态BSE
Broyden混合
hf,oep计算速度有一定提高
引用回帖:
详细更新在7楼
elk-1.3.2
-linear response time-dependent density functional theory (TDDFT) now available for calculating the q->0 dielectric response; see the example 'LiF-TDDFT' (experimental)
-fixed a problem with the BSE calculation which made the response function too large
-added the possibility of using arbitrary states in the BSE kernel thanks to discussions with Markus Meinert; this enables the calulation of core state BSE spectra; see the example 'CaO-BSE-core' (experimental)
-MM also added an x-ray magnetic circular dichroism (XMCD) example: 'Fe-XMCD'
-BSE calculations are now faster, thanks to discussions with MM
-Alexey Baranov made several changes to the structure factor code, including adding an energy window, 'wsfac', for the calculations; see the example 'MnO-str-factors'
-Tyrel McQueen suggested a way to speed up the Hartree-Fock calculation; this has been implemented and also considerably speeds up OEP and RDMFT
-TMcQ also made some ongoing changes to the hybrid functional code
-made the radial Dirac and Schrodinger integrators yet more stable; thanks to AB and Frank Wagner for discussions
-fixed a problem with the ordinary RPA dielectric function; only affects calculations which have a scissor shift which made epsilon slightly too small
-real symmetric diagonalisation now used for the first-variational eigenvalue problem for crystals with inversion symmetry; this can speed up the calculation by a factor of three; this is thanks to discussions with Lars Nordstrom; Important: the atomic basis may be shifted to a different position and old output files may need to be reconverged
-fixed a stability problem which occurs when using GGA functionals by removing G-vector truncation of the effective potential introduced in version 1.0.16; thanks to Greg Walker for discovering this
-LDA+U calculations are now faster thanks to fast evaluation of the atomic density matrix
-Broyden mixing scheme now available: this seems to be both fast and stable (use 'mixtype=3')
-removed Anderson mixing
-improved starting guess for the density in ground-state calculations
-upgraded to LAPACK 3.3.1
-various optimisations and simplifications
Notes for developers
-the arrays haa, halo, hlolo, oalo, ololo are now smaller and the indexing has been rearranged

感谢9楼youzhizhe补充链接
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[ Last edited by youzhizhe on 2011-5-31 at 17:08 ]
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youzhizhe

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小木虫(金币+0.5):给个红包,谢谢回帖
补充下载链接 http://elk.sourceforge.net/
微博http://weibo.com/10986069
9楼2011-05-31 17:07:04
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锐利的碎片

木虫 (正式写手)

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试了一下,主要加了几个新功能:
1 BSE方程,可以计算激子效应。
2 计算结构因子
3 非闭包情形下对角化本征矩阵,可以提高计算速度,试了下小体系,效果不是很明显。
可能大体系要快一些。
再就是现在mpi可以运行大部分的任务,以前只能算scf和结构优化。
3楼2011-01-16 17:00:52
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totem

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小木虫(金币+0.5):给个红包,谢谢回帖交流
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Originally posted by 锐利的碎片 at 2011-01-16 13:33:57:
elk-1.2.15
-SS and JKD added the Bethe-Salpeter equation (BSE) for linear optics calculations. This feature works with LDA+U, magnetism and spin-orbit coupling. It is also parallelised with MPI an ...

谢谢,1.2.20出来了,更新很快。
4楼2011-03-31 01:44:16
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zzy870720z

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Originally posted by mengfc at 2011-04-02 23:52:04:
这是免费的吗?

是的,免费软件
博学、审问、慎思、明辨、笃学
6楼2011-04-03 10:33:16
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