5 papers
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,…
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…
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…
Chebyshev Accelerated Subspace Eigensolver for Pseudo-hermitian Hamiltonians
Edoardo Di Napoli, Clément Richefort, Xinzhe Wu
Studying the optoelectronic structure of materials can require the computation of several thousands of the smallest positive eigenpairs of a pseudo-hermitian Hamiltonian. Iterative…
Estimating the condition number of Chebyshev filtered vectors with application to the ChASE library
Edoardo Di Napoli, Xinzhe Wu
Chebyshev filtered subspace iteration is a well-known algorithm for the solution of (symmetric/Hermitian) algebraic eigenproblems which has been implemented in several application…