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cond-mat.mtrl-sci2026
Extending Nonlocal Kinetic Energy Density Functionals to Isolated Systems via a Density-Functional-Dependent Kernel
Liang Sun, Mohan Chen
The Wang-Teter-like nonlocal kinetic energy density functional (KEDF) in the framework of orbital-free density functional theory, while successful in some bulk systems, exhibits a…
cond-mat.mtrl-sci2025
Evolution of cavities in BCC-Fe with coexisting H and He under fusion environments
Jin Wang, Fengping Luo, Tao Zheng +10
In the fusion environment, understanding the synergistic effects of transmutation-produced hydrogen (H), helium (He), and irradiation-induced displacement damage in iron-based allo…
cond-mat.mtrl-sci2024
Multi-channel machine learning based nonlocal kinetic energy density functional for semiconductors
Liang Sun, Mohan Chen
The recently proposed machine learning-based physically-constrained nonlocal (MPN) kinetic energy density functional (KEDF) can be used for simple metals and their alloys [Phys. Re…