Artificial intelligence: A powerful paradigm for scientific research

Y Xu, X Liu, X Cao, C Huang, E Liu, S Qian, X Liu… - The Innovation, 2021 - cell.com
Artificial intelligence (AI) coupled with promising machine learning (ML) techniques well
known from computer science is broadly affecting many aspects of various fields including …

Recent advances in 2D material theory, synthesis, properties, and applications

YC Lin, R Torsi, R Younas, CL Hinkle, AF Rigosi… - ACS …, 2023 - ACS Publications
Two-dimensional (2D) material research is rapidly evolving to broaden the spectrum of
emergent 2D systems. Here, we review recent advances in the theory, synthesis …

Roadmap on machine learning in electronic structure

HJ Kulik, T Hammerschmidt, J Schmidt, S Botti… - Electronic …, 2022 - iopscience.iop.org
In recent years, we have been witnessing a paradigm shift in computational materials
science. In fact, traditional methods, mostly developed in the second half of the XXth century …

Spin–phonon coupling and magnetic relaxation in single-molecule magnets

JGC Kragskow, A Mattioni, JK Staab, D Reta… - Chemical Society …, 2023 - pubs.rsc.org
Electron–phonon coupling is important in many physical phenomena, eg photosynthesis,
catalysis and quantum information processing, but its impacts are difficult to grasp on the …

Applying machine learning to rechargeable batteries: from the microscale to the macroscale

X Chen, X Liu, X Shen, Q Zhang - Angewandte Chemie, 2021 - Wiley Online Library
Emerging machine learning (ML) methods are widely applied in chemistry and materials
science studies and have led to a focus on data‐driven research. This Minireview …

Machine learning in energy storage materials

ZH Shen, HX Liu, Y Shen, JM Hu… - Interdisciplinary …, 2022 - Wiley Online Library
With its extremely strong capability of data analysis, machine learning has shown versatile
potential in the revolution of the materials research paradigm. Here, taking dielectric …

[HTML][HTML] HP–A code for the calculation of Hubbard parameters using density-functional perturbation theory

I Timrov, N Marzari, M Cococcioni - Computer Physics Communications, 2022 - Elsevier
We introduce HP, an implementation of density-functional perturbation theory, designed to
compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and …

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

NE Kirchner-Hall, W Zhao, Y Xiong, I Timrov, I Dabo - Applied Sciences, 2021 - mdpi.com
Accurate computational predictions of band gaps are of practical importance to the modeling
and development of semiconductor technologies, such as (opto) electronic devices and …

[HTML][HTML] GPAW: An open Python package for electronic structure calculations

JJ Mortensen, AH Larsen, M Kuisma… - The Journal of …, 2024 - pubs.aip.org
We review the GPAW open-source Python package for electronic structure calculations.
GPAW is based on the projector-augmented wave method and can solve the self-consistent …

Ab initio overestimation of the topological region in Eu-based compounds

G Cuono, RM Sattigeri, C Autieri, T Dietl - Physical Review B, 2023 - APS
An underestimation of the fundamental band gap values by the density functional theory
within the local density approximation and associated approaches is a well-known …