Browsing Mathematical Modelling with Multidisciplinary Applications (M3A) by Subject "vdW functionals"
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Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials (Physical Chemistry Chemical Physics, 2017-01-01)Computational-driven materials discovery requires efficient and accurate methods. Density functional theory (DFT) meets these two requirements for many classes of materials. However, DFT-based methods have limitations. One ...