Nature

High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications

High-throughput first-principles calculations using Density Functional Theory (DFT) are finding wide use for screening over candidate materials for a variety of potential applications 1,2,3. Such ...
Nature

First principles calculation of spin-related quantities for point defect qubit research

In the last decades considerable efforts have been made to utilize fundamental aspects of quantum mechanics in various visionary applications, such as quantum information processing and quantum ...