IntroductionUp to the previous installment, we looked at what information exchange-correlation functionals use and how they ...

IntroductionLast time, we introduced the Hohenberg–Kohn theorem, which is the starting point of Density Functional Theory ...

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 ...

My group started working on hybrid DFT three years ago when we began our collaboration with the Park group, with whom we were trying to understand the properties of conducting metal-organic frameworks ...

A new approach to calculating the properties of molecules and solids may offer higher accuracy at reasonable computational cost, accelerating the discovery of useful materials. Figure 1: This graph ...