NUS computational scientists have developed a new version of the density functional theory (DFT) to study nanoscale devices. Electronic devices are getting smaller and incorporating greater ...

Scientists from Bayreuth have developed a new method for studying liquid and soft matter using artificial intelligence. In a study now published in the Proceedings of the National Academy of Sciences, ...

When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...

INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...