AI-Driven Reactive Modeling Platform QuantaMind Research Published in Science Advances, Advancing a New Paradigm in AI-Powered Molecular R&D

MoleculeMind, an AI-native bioengineering infrastructure company, announced that research on its proprietary AI-driven reactive atomistic modeling platform, QuantaMind, has been published in Science ...
Phys.org

Steady-state density functional theory

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 ...
Phys.org

Density functional theory's self-interaction correction falters in transition metals, study finds

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, ...
C&EN

Machine learning helps improve accuracy and efficiency of small-molecule calculations

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

On Improving Density Functional Theory Predictions for Rare-Earth Materials

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 ...