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 ...
A common chemotherapy drug is quietly slipping through wastewater treatment plants around the world, and a new computational ...
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, ...
A venerable strategy for approximating a system’s ground states has now been extended to accommodate its excited states. Density-functional theory (DFT) owes its name and utility to its central ...
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 ...
When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...
Researchers developed an AI-assisted computational pipeline that combines symmetry-guided screening, machine learning, and density functional theory to search for altermagnetic metal-organic ...
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