P. Hyldgaard

Stress-based structure optimization for a range-separated hybrid van der Waals density functional

Complex matter, often partly soft and pliable, is the generic form of material systems. We must therefore generally call on density functional theory (DFT) to first predict the atomic structure before we can use it to also characterize (expected) properties. A recent range-separated hybrid (RSH) van Waals density funct...