Condensed matter modelling seeks to predict the structure, electronic behaviour and functional properties of solids and interfaces by solving the equations of quantum mechanics. Central to this effort ...

Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many electrons, ...

Density functional theory (DFT) calculations have become a ubiquitous feature of journal articles in all of chemistry’s subdisciplines, used by researchers to electronically characterize molecules or ...

Temperature adds another challenge. Standard DFT is essentially a zero-temperature approach, so thermal effects must be ...