3 papers
cond-mat.mtrl-sci2025
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-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…
cond-mat.mtrl-sci2023
Machine learning based nonlocal kinetic energy density functional for simple metals and alloys
Liang Sun, Mohan Chen
Developing an accurate kinetic energy density functional (KEDF) remains a major hurdle in orbital-free density functional theory. We propose a machine learning based physical-const…