Magnetism in two-dimensional (2D) van der Waals (vdW) materials has recently emerged as one of the most promising areas in condensed matter research, with many exciting emerging …
C Chen, SP Ong - Nature Computational Science, 2022 - nature.com
Interatomic potentials (IAPs), which describe the potential energy surface of atoms, are a fundamental input for atomistic simulations. However, existing IAPs are either fitted to narrow …
We provide an introduction to Gaussian process regression (GPR) machine-learning methods in computational materials science and chemistry. The focus of the present review …
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists …
X Liu, J Zhang, Z Pei - Progress in Materials Science, 2023 - Elsevier
High-entropy alloys (HEAs) have attracted extensive interest due to their exceptional mechanical properties and the vast compositional space for new HEAs. However …
Polarons are quasiparticles that easily form in polarizable materials due to the coupling of excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in …
Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from …
The prosperity and lifestyle of our society are very much governed by achievements in condensed matter physics, chemistry and materials science, because new products for …
One of the long-standing challenges in experimental physics is the observation of room- temperature superconductivity 1, 2. Recently, high-temperature conventional …