DACAPO

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作者或出品公司: 
不详
最新版本: 
2.7.7
评分: 
3

DAPACO是基于密度泛函理论计算总能量的程序。它对价电子态使用平面波基组,用Vanderbilt ultrasoft赝势描述核-电子间相互作用。程序对局域密度近似(LDA)和各种广义梯度近似(GGA)交换势使用态-ART迭代算法进行自恰计算。 程序可以进行分子的动力学/结构驰豫,同时在密度泛函理论内解薛定谔方程。支持多种硬件平台,即可进行并行又可进行串行计算。
 程序的代码现在已经从Fortran77升级到Fortran90。当前版本由简单易用的Python工具外部控制。