5 papers
Systematic study of one-point kinetic energy density functionals for atomic nuclei
Tian Shuai Shang, Jian Li, Haozhao Liang +5
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functio…
Unlocking the Power of Orbital-Free Density Functional Theory to Explore the Electronic Structure Under Extreme Conditions
Cheng Ma, Qiang Xu, Zhenhao Zhang +8
Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered…
Ab initio density functional theory approach to warm dense hydrogen: from density response to electronic correlations
Zhandos A. Moldabekov, Xuecheng Shao, Hannah M. Bellenbaum +5
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confineme…
Bridging Theory and Experiment in Materials Discovery: Machine-Learning-Assisted Prediction of Synthesizable Structures
Yu Xin, Peng Liu, Zhuohang Xie +6
Even though thermodynamic energy-based crystal structure prediction (CSP) has revolutionized materials discovery, the energy-driven CSP approaches often struggle to identify experi…
Fast and stable tight-binding framework for nonlocal kinetic energy density functional reconstruction in orbital-free density functional calculations
Yongshuo Chen, Cheng Ma, Boning Cui +5
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory…