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cupid8

铜虫 (初入文坛)


[资源] 分享一个免费的计算软件EXCITING

基本方法和ELK是一样的,但重点不太一样,大家可以试一下
如果单核安装 还是很简单的。 http://exciting-code.org/


Features
The exciting Code » Features

General

    High precision all-electron DFT code based on the FP-LAPW method including local-orbitals
    Various xc functionals available
    Calculation of forces and structural optimization
    Treatment of magnetism in the most general way, including spin-orbit coupling and non-collinear magnetism
    Plotting of band structure, Fermi surface, charge density, potential etc. (1D, 2D and 3D)
    Visualization with xmgrace and XCrySDen supported
    MPI k-point parallelization, as well as optimization for multithreaded numeric libraries (BLAS LAPACK)
    Simple to use: just one input file required

Excited states

    Macroscopic dielectric function within time-dependent DFT and the Bethe-Salpeter equation
    Available exchange-correlation kernels: RPA, ALDA, long-range contribution model-kernels, BSE-derived kernel
    RPA and ALDA loss function for finite momentum transfer q-vectors
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cupid8

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主要是免费,呵呵,并且这个软件做光学比较好,如果有什么问题,还可以直接去主页的论坛里面求助,所以还是很方便的
4楼2011-08-12 15:41:20
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★★★★★ 五星级,优秀推荐

不错。  好像还能做优化。
3楼2011-08-12 09:51:28
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