70 citations · 152 across the 8 of their papers we have counts for
8 papers
A Reproducible Pipeline for Symmetry-Respecting Excited States on Near-Term Quantum Computers: The H2O/STO-3G Case
Huajing Song
Variational excited-state quantum algorithms fail for reasons usually studied in isolation: barren plateaus, symmetry contamination, finite-sampling instability, and hardware cost.…
Constraint-Aware Quantum Optimization of Defect Configurations in Doped ZrO2: XY-Mixer QAOA and Grover Adaptive Search
Huajing Song
Quantum optimization offers a route to searching the large defect-configuration spaces that arise in materials design. We develop an end-to-end, constraint-aware quantum optimizati…
Competitive B2 and B33 Nucleation during Solidification of Ni50Zr50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory
Yang Sun, Feng Zhang, Huajing Song +3
We investigated the homogenous nucleation of the stoichiometric B2 and B33 phases in the Ni50Zr50 alloy using the persistent embryo method and the classical nucleation theory. The…
Effects of dopants on the glass forming ability in Al-based metallic alloy
Yang Sun, Feng Zhang, Lin Yang +4
The effect of dopants on the metallic glass forming ability is usually considered based on analysis of changes in the liquid structure or thermodynamics. What is missing in such co…
Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation
Yang Sun, Feng Zhang, Huajing Song +3
The temperature dependence of the solid-liquid interfacial free energy, γ, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persist…
Effect of Samarium doping on the nucleation of fcc-Aluminum in undercooled liquids
Yang Sun, Feng Zhang, Lin Yang +5
The effect of Sm doping on the fcc-Al nucleation was investigated in Al-Sm liquids with low Sm concentrations (xSm) with molecular dynamics simulations. The nucleation in the moder…
Nucleation of stoichiometric compounds from liquid: the role of the kinetic factor
H. Song, Y. Sun, F. Zhang +3
While the role of the free energy barrier during nucleation is a text-book subject the importance of the kinetic factor is frequently underestimated. We obtained both quantities fr…
Overcoming the time limitation in Molecular Dynamics simulation of crystal nucleation: a persistent-embryo approach
Yang Sun, Huajing Song, Feng Zhang +5
The crystal nucleation from liquid in most cases is too rare to be accessed within the limited timescales of the conventional molecular dynamics (MD) simulation. Here, we developed…