Density Functional Theory (DFT) has emerged as a pivotal tool in quantum mechanical simulations for investigating the electronic structure of matter, offering a balance between computational ...

The arrangement of electrons in matter, known as the electronic structure, plays a crucial role in fundamental but also applied research such as drug design and energy storage. However, the lack of a ...

Electron density prediction for a four-million-atom aluminum system using machine learning, deemed to be infeasible using traditional DFT method. × Researchers from Michigan Tech and the University of ...

Figure 1. Various methodologies are utilized in the simulation of materials and materials, such as quantum mechanical calculations at the nanometer (nm) level, classical mechanical force fields at the ...