Gauge-including projector augmented-wave NMR chemical shift calculations with DFT+U

We adapt the DFT+U method in the gauge-including projector augmented-wave NMR chemical shift calculations within the plane wave pseudopotential implementation. The nonlocal Hubbard correction potential has been reexamined in order to comply with the gauge-including projector augmented-wave transform...

詳細記述

書誌詳細
主要な著者: Shih, B, Yates, J
フォーマット: Journal article
言語:English
出版事項: American Physical Society 2017