12 citations · 24 across the 3 of their papers we have counts for
3 papers
eT 2.0: An efficient open-source molecular electronic structure program
Sarai Dery Folkestad, Eirik F. Kjønstad, Alexander C. Paul +34
The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capa…
Exchanging replicas with unequal cost, infinitely and permanently
Sander Roet, Daniel T. Zhang, Titus S. van Erp
We developed a replica exchange method that is effectively parallelizable even if the computational cost of the Monte Carlo moves in the parallel replicas are considerably differen…
Chemistrees: data driven identification of reaction pathways via machine learning
Sander Roet, Christopher David Daub, Enrico Riccardi
We propose a supervised machine learning algorithm, decision trees, to analyze molecular dynamics output. The approach aims to identify the predominant geometric features which cor…