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xirainbow木虫 (正式写手)
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[交流]
【原创】号外！QE年内将实现GW/TDDFT！
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http://www.democritos.it/piperma ... -August/013730.html GW and tddft are both on their way, and they will address a different target from yambo and sax. The tddft module in QE implements a new Lanczos approach to time-dependent density-functional (perturbation) theory, particularly designed to cope with large systems (several hundreds atoms). See: JChemPhys 128, 154105 ( 2008). Our implementation of GW will be based on new algorithms to address large systems (a few hundreds atoms). see: PRB 79, 201104 (2009), and to be published. Both codes will presumably have fewer features/capabilities than generalist codes such as sax/yambo. Both modules will be made available in the next few weeks/months (Q4-2009) 看来年内QE将实现GW和TDDFT，但是其目标是使用的方法是针对上百个原子的大系统的，所以对于一般做小体系的似乎并不是个好消息；（ |
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