Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems
Density functional theory (DFT) has become the standard workhorse for quantum mechanical simulations as it offers a good compromise between accuracy and computational cost.
However, there are many important systems for which DFT performs very poorly, most notably strongly-correlated materials, resulting in a significant recent growth in interest in ''beyond DFT'' methods. The widely used DFT+U t...
Density functional theory (DFT) has become the standard workhorse for quantum mechanical simulations as it offers a good compromise between accuracy and computational cost.
However, there are many important systems for which DFT performs very poorly, most notably strongly-correlated materials, resulting in a significant recent growth in interest in ''beyond DFT'' methods. The widely used DFT+U t...
