Related papers: MoireStudio: A Universal Twisted Electronic Struct…
Mathematical modeling is a powerful tool in rheology, and we present pyRheo, an open-source package for Python designed to streamline the analysis of creep, stress relaxation, oscillation, and rotation tests. pyRheo contains a comprehensive…
In moir\'e systems, the impact of lattice relaxation on electronic band structures is significant, yet the computational demands of first-principles relaxation are prohibitively high due to the large number of atoms involved. To address…
We develop a comprehensive method to construct analytical continuum models for moir\'e systems directly from first-principle calculations without any parameter fitting. The core idea of this method is to interpret the terms in the continuum…
In this paper, we propose an extended plane wave framework to make the electronic structure calculations of the twisted bilayer 2D material systems practically feasible. Based on the foundation in [Y. Zhou, H. Chen, A. Zhou, J. Comput.…
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…
Applying long wavelength periodic potentials on quantum materials has recently been demonstrated to be a promising pathway for engineering novel quantum phases of matter. Here, we utilize twisted bilayer boron nitride (BN) as a moir\'e…
Twisted bilayer graphene is a rich condensed matter system, which allows one to tune energy scales and electronic correlations. The low-energy physics of the resulting moir\'e structure can be mathematically described in terms of a…
The emergence of moir\'e materials, such as twisted transition-metal dichalcogenides (TMDs), has created a fertile ground for discovering novel quantum phases of matter. However, solving many-electron problems in moir\'e systems presents…
Two-dimensional (2D) materials with a twist between layers exhibit a moir\'e interference pattern with larger periodicity than any of the constituent layer unit cells. In these systems, a wealth of exotic phases appear that result from…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
Materials science inherently spans disciplines: experimentalists use advanced microscopy to uncover micro- and nanoscale structure, while theorists and computational scientists develop models that link processing, structure, and properties.…
BondGraphTools is a Python library for scripted modelling of complex multi-physics systems. In contrast to existing modelling solutions, BondGraphTools is based upon the well established bond graph methodology, provides a programming…
We present a method for electronic structure calculations that retains all of the advantages of real space and addresses the inherent inefficiency of a regular grid, which has equal precision everywhere. The computations are carried out on…
Machine learning (ML) models for electronic structure typically rely on large datasets generated by computationally expensive Kohn-Sham density functional theory calculations, as it is not known a priori which portions of the data are…
Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and…
A major factor contributing to the success of modern representation learning is the ease of performing various vector operations. Recently, objects with geometric structures (eg. distributions, complex or hyperbolic vectors, or regions such…
The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical conclusions from a wavefunction is often…
Convex polyhedral abstractions of logic programs have been found very useful in deriving numeric relationships between program arguments in order to prove program properties and in other areas such as termination and complexity analysis. We…
The increased computational and experimental interest in perovskite systems comprising novel phases and reduced dimensionality has greatly expanded the search space for this class of materials. In similar fields, unified frameworks exist…