20 citations · 49 across the 5 of their papers we have counts for
4 papers
pyRMG: A Framework for High-Throughput, Large-Cell DFT Calculations on Supercomputers
R. J. Morelock, S. Bagchi, E. L. Briggs +3
Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousa…
Simulation of 24,000 Electrons Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)
Jacek Jakowski, Wenchang Lu, Emil Briggs +4
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the elec…
Step edge-mediated assembly of periodic arrays of long graphene nanoribbons on Au(111)
Chuanxu Ma, Zhongcan Xiao, Wenchang Lu +4
The influence of substrate steps on the bottom-up synthesis of atomically precise graphene nanoribbons (GNRs) on an Au(111) surface is investigated. A straight surface step is foun…
Direct writing of heterostructures in single atomically precise graphene nanoribbons
Chuanxu Ma, Zhongcan Xiao, Jingsong Huang +6
Precision control of interfacial structures and electronic properties is the key to the realization of functional heterostructures. Here, utilizing the scanning tunneling microscop…