Browsing Modelling and Simulation in Life and Materials Sciences by Subject "DFT"
Now showing items 1-1 of 1
Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials (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 ...