8 papers
Pulgon-tools: A toolkit for analysing and harnessing symmetries in quasi-1D systems
Yu-Jie Cen, Sandro Wieser, Georg K. H. Madsen +1
Pulgon-tools is an open-source software package providing building blocks for the analysis and modeling of quasi-one-dimensional (quasi-1D) periodic systems based on line-group the…
Structural Optimization in Tensor LEED Using a Parameter Tree and -Factor Gradients
Alexander M. Imre, Paul Haidegger, Florian Kraushofer +10
Quantitative low-energy electron diffraction [LEED ] is a powerful method for surface-structure determination, based on a direct comparison of experimentally observed …
Accelerating Quantum Monte Carlo Calculations with Set-Equivariant Architectures and Transfer Learning
Manuel Gallego, Sebastián Roca-Jerat, David Zueco +1
Machine-learning (ML) ansätze have greatly expanded the accuracy and reach of variational quantum Monte Carlo (QMC) calculations, in particular when exploring the manifold quantum…
Accelerating first-principles molecular-dynamics thermal conductivity calculations for complex systems
Sandro Wieser, YuJie Cen, Georg K. H. Madsen +1
Atomistic simulations of heat transport in complex materials are costly and hard to converge. This has led to the development of several noise-reduction techniques applicable to eq…
Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspective
Yu-Jie Cen, Sandro Wieser, Georg K. H. Madsen +1
Due to their aspect ratio and wide range of thermal conductivities, nanotubes hold significant promise as heat-management nanocomponents. Their practical use is, however, often lim…
msmJAX: Fast and Differentiable Electrostatics on the GPU in Python
Florian Buchner, Johannes Schörghuber, Nico Unglert +2
We present msmJAX, a Python package implementing the multilevel summation method with B-spline interpolation, a linear-scaling algorithm for efficiently evaluating electrostatic an…