140 citations · 486 across the 18 of their papers we have counts for
18 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…
Nonlocal free-energy density functional for warm dense matter
Cheng Ma, Min Chen, Yu Xie +4
Finite-temperature orbital-free density functional theory (FT-OFDFT) holds significant promise for simulating warm dense matter due to its favorable scaling with both system size a…
Nonlocal Pseudopotential Energy Density Functional for Orbital-Free Density Functional Theory
Qiang Xu, Cheng Ma, Wenhui Mi +2
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material…
GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals
Xuecheng Shao, Wenhui Mi, Michele Pavanello
The key feature of nonlocal kinetic energy functionals is their ability to reduce to the Thomas-Fermi functional in the regions of high density and to the von Weizsäcker functional…
eQE 2.0: Subsystem DFT Beyond GGA Functionals
Wenhui Mi, Xuecheng Shao, Alessandro Genova +2
By adopting a divide-and-conquer strategy, subsystem-DFT (sDFT) can dramatically reduce the computational cost of large-scale electronic structure calculations. The key ingredients…
An Efficient DFT Solver for Nanoscale Simulations and Beyond
Xuecheng Shao, Wenhui Mi, Michele Pavanello
We present the One-orbital Ensemble Self-Consistent Field (OE-SCF) method, an {alternative} orbital-free DFT solver that extends the applicability of DFT to system sizes beyond the…
DFTpy: An efficient and object-oriented platform for orbital-free DFT simulations
Xuecheng Shao, Kaili Jiang, Wenhui Mi +2
In silico materials design is hampered by the computational complexity of Kohn-Sham DFT, which scales cubically with the system size. Owing to the development of new-generation kin…
Nonlocal Subsystem Density Functional Theory
Wenhui Mi, Michele Pavanello
By invoking a divide-and-conquer strategy, subsystem DFT dramatically reduces the computational cost of large-scale, \textit{ab-initio} electronic structure simulations of molecule…
Ab-initio structure and dynamics of supercritical CO2
Wenhui Mi, Pablo Ramos, Jack Maranhao +1
Green technologies rely on green solvents and fluids. Among them, supercritical CO2 already finds many important applications. The molecular level understanding of the dynamics and…
ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers
Victor Wen-zhe Yu, Fabiano Corsetti, Alberto García +12
Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This…
Nonlocal Kinetic Energy Functionals By Functional Integration
Wenhui Mi, Alessandro Genova, Michele Pavanello
Since the seminal works of Thomas and Fermi, researchers in the Density-Functional Theory (DFT) community are searching for accurate electron density functionals. Arguably, the tou…
A linear scaling method to evaluate the ion-electron potential of crystalline solids
Xuecheng Shao, Wenhui Mi, Qiang Xu +2
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--elec…
ATLAS: A Real-Space Finite-Difference Implementation of Orbital-Free Density Functional Theory
Wenhui Mi, Xuecheng Shao, Chuanxun Su +8
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost.…
Constructing optimal local pseudopotentials from first principles
Wenhui Mi, Shoutao Zhang, Yanming Ma +1
Local pseudopotential (LPP) is an important component of the orbital free density functional theory (OF-DFT), which is a promising large scale simulation method that can still main…