Paper Publications

• [1]2.5 Million-Atom Ab Initio Electronic-Structure Simulation of Complex Metallic Heterostructures with DGDFT.SC'22: Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis 5, 1-13 (2022) [ACM Gordon Bell Finalist],
• [2]High-Throughput Inverse Design for 2D Ferroelectric Rashba Semiconductors.Journal of the American Chemical Society, 144, 20035 (2022).,
• [3]High-Throughput Screening of Rattling-Induced Ultralow Lattice Thermal Conductivity in Semiconductors.ournal of the American Chemical Society, 144, 4448 (2022).,
• [4]Designing Two-Dimensional Versatile Room-Temperature Ferromagnets via Assembling Large-Scale Magnetic Quantum Dots.Nano Letters, 21, 9816 (2021).,
• [5]High Performance Computing of DGDFT for Tens of Thousands of Atoms using Millions of Cores on Sunway TaihuLight.Science Bulletin, 66, 111 (2021).,
• [6]Two-Dimensional Giant Tunable Rashba Semiconductors with Two-Atom-Thick Buckled Honeycomb Structure.Nano Letters, 21, 740 (2020).,
• [7]Accelerating Excitation Energy Computation in Molecules and Solids within Linear-Response Time-Dependent Density Functional Theory via Interpolative Separable Density Fitting Decomposition.Journal of Chemical Theory and Computation, 16, 964 (2020).,
• [8]Interpolative Separable Density Fitting through Centroidal Voronoi Tessellation with Applications to Hybrid Functional Electronic Structure Calculations.Journal of Chemical Theory and Computation, 14, 1311 (2018).,
• [9]Highly Efficient Photocatalytic Water Splitting over Edge-Modified Phosphorene Nanoribbons.Journal of the American Chemical Society, 139, 15429 (2017).,
• [10]Edge-Modified Phosphorene Nanoflake Heterojunctions as Highly Efficient Solar Cells.Nano Letters, 16, 1675 (2016).,