A research team led by Prof. Zhonghua Li from Harbin Institute of Technology has discovered how spin density symmetry breaking in single-atom ...

The approach enables objective and automatic determination of the quantum-mechanical region based on electronic-state changes ...

From computers to smartphones, from smart appliances to the internet itself, the technology we use every day only exists ...

Abstract:Professor Hirotoshi Mori (Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University), together with Nichika Ozawa ...

Market valued at $27.64B in 2024, projected 3.94% CAGR growth driven by petroleum refining, green chemistry, biocatalysts, ...

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 ...

Abstract: First-principles density functional theory (DFT) with plane wave (PW) basis set is the most widely used method in quantum mechanical material simulations due to its advantages in accuracy ...

In this contribution we investigate how far multicomponent density functional theory (DFT) results can be improved by the admixture of Møller–Plesset (MP) perturbation theory electron–proton ...

Molecules and materials are made of atoms, which are held together by their electrons. These electrons act as a glue, determining the stability and properties of the chemical structure. Accurately ...

TL;DR: Skala is a deep-learning exchange–correlation functional for Kohn–Sham Density Functional Theory (DFT) that targets hybrid-level accuracy at semi-local cost, reporting MAE ≈ 1.06 kcal/mol on W4 ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. We develop constrained nuclear-electronic orbital density functional theory (CNEO–DFT) ...