TDDFT计算软件Octopus学习笔记(七): 二维材料计算(MoS2) TDDFT-OCTOPUS其他恰饭经验分享 我们之前提到的例子如Silion,Diamond, ZnO等都涉及到块状(bulk)材料的计算,通过使用周期性边界条件及相应命令来实现。 PeriodicDimensions = 3 本章我们将进行二维材料的计算,以二硫化钼(MoS2)为例。 即在x,y方向上仍然使用周...
make installcd..# 编译octopuscdoctopus-9.2 ./configure --prefix=${basedir}--with-gsl-prefix=${basedir}--with-libxc-prefix=${basedir}--with-blas="-L$MKL_DIR-Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group -lpthread"--with-blacs="$MKL_DIR/libmkl_b...
quantum-mechanically within the Density-Functional Theory (DFT), in its time-dependent form (TDDFT...
Octopus: a versatile tool for realtime TDDFT simulation of thousands of atomsAndrade, XavierAlberdiRodriguez, Joseba
octopus是专门用于TDDFT计算的软件，但是在这里没看到有人讨论，不知道为什么？
原博文 TDDFT软件 octopus 编译 2020-04-19 20:18 −... 花花今天没吃药 2 1313 记前些日子archlinux更新后无法调节声音的解决方法 2019-12-02 15:58 −桌面环境用的是xfce4。自从某次更新过后,panel中调节声音的插件变成了 xfce4-pulseaudio-plugin。然后就发现在panel中无法调节声音了。在这个插件的属性...
The status of the conditional evolutionarily stable strategy The conditional evolutionarily stable strategy (ESS) has proven to be a versatile tool for understanding the production of alternative phenotypes in respon... JL Tomkins,W Hazel - 《Trends in Ecology & Evolution》 被引量: 366发表: 2007...
摘要: Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei ...
More information on http://www.tddft.org/programs/octopus/M.A.L. Marques, A. Castro, G.F. Bertsch, A. Rubio, Comput. Phys. Commun. 151 , 60 (2003)M. A. L. Marques, A. Castro, G. F. Bertsch, A. Rubio, Comp. Phys. Comm. 151, 60 (2003)...
octopus是专门用于TDDFT计算的软件，但是在这里没看到有人讨论，不知道为什么？