Zhi-Xin Guo

Linear-Scaling Quantum Transport from Machine-Learning Density Functional Theory Hamiltonians

Quantum transport simulations that combine density functional theory (DFT) with the nonequilibrium Green's function formalism (DFT-NEGF) are important to modern technology, yet their unfavorable scaling has long confined predictive simulations to small, idealized systems far below the ten-thousand-atom scale of realist...