7 papers
FlatLab: A Unified Methodology Framework and Simulation-Based Benchmark for Robotic Manipulation of Flat Objects
Xingyu Zhu, Wenshuo Han, Zhouyu Wang +7
Robotic manipulation of flat objects is challenging due to the ungraspable configurations and strong variations in object geometry and material. Existing methods rely on heuristic…
The role of charge resonances in the benzene dimer
Alice Balbi, Andrea Rygg Aagaard, Sarai Dery Folkestad +1
Modern electronic-structure theory defines dispersion interactions as connected intramonomer excitations. Using this definition, dispersion contributions have been shown in literat…
A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method
Jonas Greiner, Ida-Marie Høyvik, Susi Lehtola +1
We present a reusable, open-source software implementation of the second-order trust region algorithm in the new OpenTrustRegion library. We apply the implementation to the general…
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…
An orthogonal electronic state view on charge delocalization and transfer
Sarai Dery Folkestad, Ida-Marie Høyvik
We present a configuration interaction (CI) framework which serves quantitative and conceptual purposes for charge delocalization and electron transfer processes in molecular syste…
Quantum Statistical Mechanics of Electronically Open Molecules: Reduced Density Operators
Jacob Pedersen, Bendik Støa Sannes, Ida-Marie Høyvik
We present a reduced density operator for electronically open molecules by explicitly averaging over the environmental degrees of freedom of the composite Hamiltonian. Specifically…