Defects and dopants play critical roles in defining the properties of a material. Achieving a
mechanistic understanding of how such properties arise is challenging with current …

First-principles Hubbard-corrected approximate density functional theory (DFT+ U) is a low-
cost, potentially high-throughput method of simulating materials, but it has been hampered …

Understanding the behavior of a polaron in contact with water is of significant importance for
many photocatalytic applications. We investigated the influence of water on the localization …

We present the implementation of the Hubbard (U) and Hund (J) corrected Density
Functional Theory (DFT+ U+ J) functionality in the Quickstep program, which is part of the …

Energy plays a central role in our modern society. Due to the growing energy crisis and
environmental concerns, seeking clean and sustainable energy sources is becoming one of …