Related papers: MoireStudio: A Universal Twisted Electronic Struct…
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…
$clustertools$ is a Python package for analyzing star cluster simulations. The package is built around the $StarCluster$ class, which stores all data read in from the snapshot of a given model star cluster. The package contains functions…
The moir\'e superlattices formed by stacking 2D semiconducting transition metal dichalcogenides (TMDs) with twisting angle or lattice mismatch have provided a versatile platform with unprecedented tunability for exploring many frontier…
PyMembrane is a software package for simulating liquid and elastic membranes using a discretisation of the continuum description based on unstructured triangulated two-dimensional meshes embedded in three-dimensional space. The package is…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
PLUMED is an open-source software package that is widely used for analyzing and enhancing molecular dynamics simulations that works in conjunction with most available molecular dynamics softwares. While the computational cost of PLUMED…
Bodge is a free and open-source Python package for constructing large-scale real-space tight-binding models for calculations in condensed matter physics. "Large-scale" means that it should remain performant even for lattices with millions…
The exploration of quantum phenomena in complex materials such as moir\'e superlattices is limited by the O(N^3) scaling of conventional electronic structure methods. Here we introduce a high-performance tight-binding framework that reduces…
The present paper reports on the recent activity of the data analysis software development for total-reflection high-energy positron diffraction (TRHEPD), a novel experimental technique for surface structure determination. Experiments using…
Two-dimensional (2D) moire systems based on twisted bilayer graphene and transition metal dichalcogenides provide a promising platform to investigate emergent phenomena driven by strong electron-electron interactions in partially-filled…
Multiple software packages currently exist for the computation of bulk topological invariants in both idealized tight-binding models and realistic Wannier tight-binding models derived from density functional theory. Currently, only one…
Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron-phonon interactions and can compute phonon-limited transport…
The Python package teareduce has been developed to support teaching activities related to the reduction of astronomical data. Specifically, it serves as instructional material for students participating in practical classes on the…
Advanced ultrasound computed tomography techniques like full-waveform inversion are mathematically challenging and orders of magnitude more computationally expensive than conventional ultrasound imaging methods. This computational and…
In van der Waals heterostructures, electronic bands of two-dimensional (2D) materials, their nontrivial topology, and electron-electron interactions can be dramatically changed by a moire pattern induced by twist angles between different…
The relative orientation (twist) of successive layers of stacked two-dimensional (2D) materials creates variations in the interlayer atomic registry. The variations often form a super lattice, called a moir\'e pattern, which can alter…
The confluence of state-of-the-art electronic-structure computations and modern synthetic materials growth techniques is proving indispensable in the search for and discovery of new functionalities in oxide thin films and heterostructures.…
Recent proposals for the realization of time-reversal symmetry breaking and topological superconductivity in twisted nodal superconductors have led to a surge of theoretical and experimental studies of these systems, marking one of the…
We demonstrate the continuous tuning of the electronic structure of atomically thin MoS2 on flexible substrates by applying a uniaxial tensile strain. A redshift at a rate of ~70 meV per percent applied strain for direct gap transitions,…
Automated searches for strong gravitational lensing in optical imaging survey datasets often employ machine learning and deep learning approaches. These techniques require more example systems to train the algorithms than have presently…