Related papers: Long-Range Machine Learning of Electron Density fo…
Engineering moir\'e superlattices in van der Waals heterostructures provides fundamental control over emergent electronic, structural, and optical properties allowing to affect topological and correlated phenomena. This control is achieved…
Developing fast and accurate methods to discover intermetallic compounds is relevant for alloy design. While density-functional-theory (DFT)-based methods have accelerated design of binary and ternary alloys by providing rapid access to the…
Moir\'e-pattern based potential engineering has become an important way to explore exotic physics in a variety of two-dimensional condensed matter systems. While these potentials have induced correlated phenomena in almost all commonly…
LiF-NaF-ZrF4 multicomponent molten salts are promising candidate coolants for advanced clean energy systems owing to their desirable thermophysical and transport properties. However, the complex structures enabling these properties, and…
Observation of strong correlations and superconductivity in twisted-bilayer-graphene have stimulated tremendous interest in fundamental and applied physics. In this system, the superposition of two twisted honeycomb lattices, generating a…
The diverse and intriguing phenomena observed in twisted bilayer systems, such as graphene and transition metal dichalcogenides, prompted new questions about the emergent effects that they may host. However, the practical challenge of…
We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structural distortion modes. We systematically generate crystal…
We study the electronic structure of a double-twisted few layer graphite (DTFLG), which consists of three few layer graphite (FLG), i.e. ABA-stacked graphene multilayer, stacked with two twist angles. We consider two categories of DTFLG,…
Due to the large-period superlattices emerging in moire two-dimensional (2D) materials, electronic states in such systems exhibit low energy flat bands that can be used to simulate strongly correlated physics in a highly tunable setup.…
Moir\'e phonons describe collective vibrations of a moir\'e superlattice produced by long-wavelength relative displacements of the constituent layers. Despite coming from the backfolding of the acoustic phonons of the individual layers,…
We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each…
One- and two-dimensional bilayer systems are examples of ultra-tunable quantum materials that are considered as the basis for the new generation of electronic and photonic devices. Here we develop a general theory of the electron band…
Two-dimensional (2D) materials have a high F\"oppl-von K\'arm\'an number and can be easily bent, much like a paper, making undulations a novel way to design distinct electronic phases. Through first-principles calculations, we reveal the…
The observation of flat energy bands in transition metal dichalcogenide bilayers such as twisted WSe${}_2$ makes those materials interesting prospects for reproducing the behavior observed in graphene-based systems. We use an effective…
Transport experiments in twisted bilayer graphene revealed multiple superconducting domes separated by correlated insulating states. These properties are generally associated with strongly correlated states in a flat mini-band of the…
Due to its favorable computational efficiency time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite…
We investigate the domain wall network in twisted bilayer graphene (TBG) under the influence of interlayer bias and screening effect from the layered structure. Starting from the continuum model, we analyze the low-energy domain wall modes…
Moire materials exhibit diverse quantum properties such as superconductivity and correlated topo logical phases, making them ideal for studying strongly correlated systems. While moire materials are typically formed by stacking…
Strain engineering provides a powerful route for tuning the electronic properties of two-dimensional (2D) materials, but exploring the full multidimensional strain space with density functional theory (DFT) is computationally prohibitive…
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). However, running large simulation cells with DFT is…