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 ...

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 ...

High-throughput computational workflow for the screening of candidate high pressure hydride superconductors, coupling density functional theory (DFT) simulations with machine learning. Credit: Daniel ...

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 ...

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 ...

In the quest to develop quantum computers and networks, there are many components that are fundamentally different than those used today. Like a modern computer, each of these components has different ...

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 ...

Microsoft Quantum team used AI to identify around 500,000 stable materials in the space of a few days. New battery material came out of a collaboration using Microsoft’s Azure Quantum Elements to ...