2 papers
physics.chem-ph2026
Correlation-Converged Virtual Orbitals for Accurate and Efficient Quantum Molecular Simulations
Qian Wang, Calvin Ku, Jyh-Pin Chou +3
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inade…
cond-mat.mtrl-sci2026
Physics-Informed 3D Atomic Reconstruction and Dynamics of Free-Standing Graphene from Single Low-Dose TEM Images
Xiaojun Zhang, Shih-Wei Hung, Yawei Wu +4
Resolving the three-dimensional (3D) atomic geometry of free-standing graphene in real time is essential for understanding how intrinsic rippling governs its electronic properties.…