97 citations · 208 across the 25 of their papers we have counts for
3 papers · 1 filter
Data-Driven Spectral Prediction for Accelerating Large-Scale Electronic Structure Calculations
Abhiram Badrinarayanan, Davor Davidovic, Edoardo Di Napoli +4
Simulating large molecular systems comprising thousands of atoms requires highly scalable methodologies. While modern Density Functional Theory (DFT) codes exhibit linear scaling,…
Revisiting recursive methods for Dyson and Keldysh in NEGF: Part I
Edoardo Di Napoli, Alessandro Pecchia, Gustavo Ramirez-Hidalgo
The simulation of quantum transport in nanodevices requires the solution of the Dyson and Keldysh equations, a task dominated by the inversion of massive, block-tridiagonal matrice…
RSE of a Quantum Transport Code and its Effects
Christoph Conrads, Edoardo Di Napoli
This paper presents our research software engineering (RSE) experiences over two years with libNEGF, a quantum transport code. We describe practical approaches to code quality assu…