Xuecheng Shao

Physics and Astronomy · Physical Sciences

19h-index1.0kcitations71works3.52yr avg
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Research Topics

Advanced Chemical Physics Studies(24), Machine Learning in Materials Science(22), Spectroscopy and Quantum Chemical Studies(8), High-pressure geophysics and materials(7), Surface and Thin Film Phenomena(7)

Publications71 total

Unlocking the Power of Orbital-Free Density Functional Theory to Explore the Electronic Structure Under Extreme Conditions
arXiv (Cornell University)·2026Open Access
Unlocking the Power of Orbital-Free Density Functional Theory to Explore the Electronic Structure Under Extreme Conditions
ArXiv.org·2026Open Access
Learning the One-Electron Reduced Density Matrix at SCF Convergence Thresholds
Journal of Chemical Theory and Computation·2025Open Access
Ab <i>initio</i> density functional theory approach to warm dense hydrogen: From density response to electronic correlations
Matter and Radiation at Extremes·2025· 1 citedOpen Access
Pseudopotentials for Orbital-Free DFT: Capturing Nonlocality and Correcting Functional Approximants
ArXiv.org·2025Open Access
Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
Journal of Chemical Theory and Computation·2025· 2 citedOpen Access
Learning the One-Electron Reduced Density Matrix at SCF Convergence Thresholds
2025Open Access
Ab initio density functional theory approach to warm dense hydrogen: from density response to electronic correlations
ArXiv.org·2025Open Access
Nonlocal vs local pseudopotentials affect kinetic energy kernels in orbital-free DFT
Electronic Structure·2025· 2 citedOpen Access
Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
arXiv (Cornell University)·2024· 1 citedOpen Access
The Analysis of Electron Densities: From Basics to Emergent Applications
Chemical Reviews·2024· 35 cited
Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT
arXiv (Cornell University)·2024Open Access
Effective Wang-Teter kernels for improved orbital-free density functional theory simulations
Physical review. B./Physical review. B·2024· 2 citedOpen Access
Nonadiabatic molecular dynamics with subsystem density functional theory: application to crystalline pentacene
Journal of Physics Condensed Matter·2024· 8 citedOpen Access
Unraveling the Hydration Shell Structure and Dynamics of Group 10 Aqua Ions
The Journal of Physical Chemistry Letters·2024· 5 cited
Accelerating Structural Optimization through Fingerprinting Space Integration on the Potential Energy Surface
The Journal of Physical Chemistry Letters·2024· 4 cited
Accelerating Structural Optimization through Fingerprinting Space Integration on the Potential Energy Surface
arXiv (Cornell University)·2024Open Access
Imposing correct jellium response is key to predict the density response by orbital-free DFT
Physical review. B./Physical review. B·2023· 11 citedOpen Access
Bound-State Breaking and the Importance of Thermal Exchange–Correlation Effects in Warm Dense Hydrogen
Journal of Chemical Theory and Computation·2023· 19 citedOpen Access
Entropy is a good approximation to the electronic (static) correlation energy
The Journal of Chemical Physics·2023· 10 citedOpen Access
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Frequent Co-authors

Michele Pavanello(28), Yanming Ma(12), Yanchao Wang(11), Wenhui Mi(10), Kaili Jiang(9), Jian Lv(8), Zhandos A. Moldabekov(5), Tobias Dornheim(5), Jessica A. Martinez B.(5), Quan Li(4), Lukas Paetow(4), Jan Vorberger(4), Pengyue Gao(3), Mark E. Tuckerman(3), Bo Gao(3), Changfeng Chen(3), Qiang Xu(3), Yuhang Zhang(3), Pinwen Zhu(3), Alina Umerbekova(3)