Hubbard-corrected density functional perturbation theory with ultrasoft pseud...
收藏B2FIND2026-04-11 收录
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We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+U ground state. The implementation includes...
本文完整系统地介绍了一种全新研发的形式化方法，该方法可基于DFT+U基态开展密度泛函微扰理论（density functional perturbation theory, DFPT）计算。该实现包含……
