Researchers have identified a class of quantum materials, called topological semimetals, that can split water into hydrogen fuel using nothing but sunlight, sidestepping the expensive platinum-based ...

Abstract: Density functional theory (DFT) forms the foundation for computing the electronic structure of many-electron systems through the Kohn-Sham (KS) equations, with electron density $\mathbf ...

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 ...

First-principle calculations, also known as ab initio methods, predict the properties of materials by solving the electronic motion equations derived from the fundamental principles of quantum ...

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 ...

Scientific research is a continuous journey fueled by curiosity and collaboration, a conversation between scientists that often crosses continents and spans decades, with each new discovery inspired ...

Microsoft researchers achieved a breakthrough in the accuracy of DFT, a method for predicting the properties of molecules and materials, by using deep learning. This work can lead to better batteries, ...

Overview The NWChem plane-wave (NWPW) module uses pseudopotentials and plane-wave basis sets to perform Density Functional Theory calculations (simple introduction pw-lecture.pdf). This module ...

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, ...

ABSTRACT: Predicting the material stability is essential for accelerating the discovery of advanced materials in renewable energy, aerospace, and catalysis. Traditional approaches, such as Density ...

Article subjects are automatically applied from the ACS Subject Taxonomy and describe the scientific concepts and themes of the article. The methodology is applied to predictions of ThO 2 nanoclusters ...

Renaud Foucart does not work for, consult, own shares in or receive funding from any company or organization that would benefit from this article, and has disclosed no relevant affiliations beyond ...