Condensed matter modelling encompasses a spectrum of methodologies aimed at deciphering the intimate properties of solids and liquids by combining rigorous quantum mechanical theory with computational ...

Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a comprehensive review of artificial intelligence (AI) techniques integrated ...

Superconductors are materials that conduct electricity without resistance and are essential for several technological advancements, which include medical imaging and energy-efficient technology.

U.S. scientists used density functional theory to reveal how sodium ions are stored in nanoporous carbon anodes for sodium-ion batteries, identifying dual ionic and metallic storage mechanisms within ...

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 ...

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 ...

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

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 ...

Theory and understanding underpin a great deal of experimentation and engineering. Working together experimentalists can be guided by theoretical predictions and theoreticians can refine their models ...

Nature Research Intelligence Topics Topic summaries Physical Sciences Condensed Matter Physics Condensed Matter Modelling and Density Functional Theory Condensed matter modelling encompasses a ...