699 citations · 739 across the 15 of their papers we have counts for
4 papers · 1 filter
Strong Edge Magnetism and Tunable Energy Gaps in Zigzag Graphene Quantum Dots with High Stability
Wei Hu, Yi Huang, Lin Lin +4
Graphene is a nonmagnetic semimetal and cannot be directly used as electronic or spintronic devices. We demonstrate that graphene quantum dots (GQDs) can exhibit strong edge magnet…
A Semi-smooth Newton Method for Solving Semidefinite Programs in Electronic Structure Calculations
Yongfeng Li, Zaiwen Wen, Chao Yang +1
The ground state energy of a many-electron system can be approximated by an variational approach in which the total energy of the system is minimized with respect to one and two-bo…
Projected Commutator DIIS Method for Accelerating Hybrid Functional Electronic Structure Calculations
Wei Hu, Lin Lin, Chao Yang
The commutator direct inversion of the iterative subspace (commutator DIIS or C-DIIS) method developed by Pulay is an efficient and the most widely used scheme in quantum chemistry…
Interpolative Separable Density Fitting Decomposition for Accelerating Hybrid Density Functional Calculations With Applications to Defects in Silicon
Wei Hu, Lin Lin, Chao Yang
We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitt…