Wenhui Mi

Jilin University — China

Physics and Astronomy · Physical Sciences

13h-index606citations38works2.92yr avg
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Research Topics

Advanced Chemical Physics Studies(17), Machine Learning in Materials Science(10), High-pressure geophysics and materials(4), Surface and Thin Film Phenomena(4), Phase Equilibria and Thermodynamics(3)

Publications38 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
Bridging theory and experiment in materials discovery: Machine-learning-assisted prediction of synthesizable structures
Physical review. B./Physical review. B·2026· 1 cited
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
Breaking diffusion constraints through fluorine-regulated MnO <sub> <i>x</i> </sub> /KMnF <sub>3</sub> heterostructures for enhanced aqueous Mg <sup>2+</sup> storage
Nano Research·2025Open Access
Ab initio density functional theory approach to warm dense hydrogen: from density response to electronic correlations
ArXiv.org·2025Open Access
Active Poly(o-phenylenediamine)-Intercalated Layered δ-MnO2 Cathode for High-Performance Aqueous Zinc-Ion Batteries
Polymers·2025· 4 citedOpen Access
Fast and stable tight-binding framework for nonlocal kinetic energy density functional reconstruction in orbital-free density functional calculations
Physical review. B./Physical review. B·2025
PVP pre-intercalation engineering combined with the V<sup>4+</sup>/V<sup>5+</sup> dual-valence modulation strategy for energy storage in aqueous zinc-ion batteries
Nanoscale Horizons·2025· 8 cited
Fast and stable tight-binding framework for nonlocal kinetic energy density functional reconstruction in orbital-free density functional calculations
arXiv (Cornell University)·2024Open Access
Accelerating <i>ab initio</i> real-space electronic structure calculations for low-dimensional materials using an atom-sphere grid truncation method
Physical review. B./Physical review. B·2024· 2 cited
Nonlocal free-energy density functional for a broad range of warm dense matter simulations
Physical review. B./Physical review. B·2024· 3 cited
Nonadiabatic molecular dynamics with subsystem density functional theory: application to crystalline pentacene
Journal of Physics Condensed Matter·2024· 8 citedOpen Access
Nonlocal free-energy density functional for warm dense matter
arXiv (Cornell University)·2024Open Access
Recent advancements and challenges in orbital‐free density functional theory
Wiley Interdisciplinary Reviews Computational Molecular Science·2024· 17 cited
Nonlocal pseudopotential energy density functional for semiconductors
Physical review. B./Physical review. B·2024· 3 cited
Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations
Chemical Reviews·2023· 82 cited
Density Embedding Method for Nanoscale Molecule–Metal Interfaces
The Journal of Physical Chemistry Letters·2022· 11 cited
Parameter Estimation of Frequency-hopping Signal and Simulation Based on Kernel Function Design
2022 7th International Conference on Intelligent Computing and Signal Processing (ICSP)·2022· 3 cited
Nonlocal pseudopotential energy density functional for orbital-free density functional theory
Nature Communications·2022· 30 citedOpen Access
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Frequent Co-authors

Michele Pavanello(14), Xuecheng Shao(14), Yanming Ma(12), Yanchao Wang(11), Qiang Xu(8), Cheng Ma(8), Jan Vorberger(4), Tobias Dornheim(4), Shoutao Zhang(3), Maosheng Miao(3), Bosi Yin(3), Siwen Zhang(3), Pablo Ramos(2), Jack Maranhao(2), Haixi Gu(2), Zhibiao Wang(2), Yuan Zhu(2), Tianyi Ma(2), Yu Xie(2), Zhandos A. Moldabekov(2)