Density functional theory (DFT) is a quantum mechanical computational technique used to determine the electronic structure and related properties of many-body systems, such as molecules, solids, and surfaces, by expressing the ground-state energy as a functional of the electron density rather than the many-electron wavefunction. In practice, DFT solves the Kohn–Sham equations, mapping the interacting electron problem to an auxiliary non-interacting system subject to an effective potential that includes exchange-correlation effects via approximate functionals (e.g., LDA, GGA, hybrid functionals). DFT is widely used to compute equilibrium geometries, reaction energies, band structures, and response properties with relatively favorable scaling.
Researchers at the University of Bayreuth have developed a method using artificial intelligence that can significantly speed up the calculation of liquid properties. The AI approach predicts the chemical potential—an indispensable ...
Soft Matter
Feb 11, 2026
0
40
Researchers at University of Jyväskylä (Finland) advance understanding of gold nanocluster behavior at elevated temperatures using machine learning-based simulations. This information is crucial in the design of nanomaterials ...
Nanomaterials
Feb 5, 2026
0
17
A research team has proposed a new design principle for QM/MM (quantum mechanics/molecular mechanics) simulations. The approach enables objective and automatic determination of the quantum-mechanical region based on electronic-state ...
Quantum Physics
Jan 26, 2026
0
34
Researchers in Korea have developed an artificial intelligence (AI) technology that predicts molecular properties by learning electron-level information without requiring costly quantum mechanical calculations. The research ...
Condensed Matter
Jul 2, 2025
0
44
Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many electrons, it suffers from a well-known ...
General Physics
Mar 11, 2025
0
114
Researchers from Tokyo Metropolitan University have elucidated how hydrogen and carbon monoxide is adsorbed into solids containing a crown-motif structure of platinum and gold. Using quick-scan X-ray absorption measurements ...
Nanomaterials
Feb 10, 2025
0
22
Many techniques in computational materials science require scientists to identify the right set of parameters that capture the physics of the specific material they are studying. Calculating these parameters from scratch ...
Condensed Matter
Dec 23, 2024
0
142
Figuring out certain aspects of a material's electron structure can take a lot out of a computer—up to a million CPU hours, in fact. A team of Yale researchers, though, are using a type of artificial intelligence to make ...
Condensed Matter
Dec 19, 2024
0
125
Researchers from Skoltech, Ural Federal University, and Mikheev Institute of Metal Physics, UB RAS, have furnished a fundamental theoretical description of important properties of chemical bonding in materials—namely, the ...
Condensed Matter
Aug 6, 2024
0
84
Recently, two-dimensional (2D) boron sheets—borophenes—have drawn great interest from materials scientists because of their similarity to graphene. However, understanding of how the material can be stable in the 2D form is ...
Nanomaterials
Apr 27, 2023
0
109
