A new trick for modeling molecules with quantum accuracy takes a step toward revealing the equation at the center of a popular simulation approach, which is used in fundamental chemistry and materials ...

The close relationship between AI and highly complicated scientific computing can be seen in the fact that both the 2024 Nobel Prizes in Physics and Chemistry were awarded to scientists for devising ...

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 ...

While the concept of quantum computing has been discussed for more than 40 years, only recently have experiments indicated that a practical quantum computer may be possible. Recent developments in ...

Over the past decades, the electronic structure simulation of molecular and solid-state systems has assumed an increasingly important role in the research and development of new materials. While the ...

At its core, DFT postulates that the ground-state energy of a quantum system is a functional of the electron density. This principle, known as the Hohenberg-Kohn theorem, simplifies the problem of ...

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 rotating cylinder with its side cut away to expose the core, showing patches of purple, blue, green, yellow, and orange that are dense in the middle and more diffuse toward the edges. This rotating ...

The chemical and structural properties of atomically precise nanoclusters are of great interest in numerous applications, but the structures of the clusters can be computationally expensive to predict ...

Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...