Related papers: A Physics-Informed Chemical Rule for Topological M…

Topological materials discovery has evolved at a rapid pace over the past 15 years following the identification of the first nonmagnetic topological insulators (TIs), topological crystalline insulators (TCIs), and 3D topological semimetals…

We present a novel method for predicting binary phase diagrams through the automatic construction of a minimal basis set of representative templates. The core assumption is that any materials space can be divided into a small number of…

"Topological Quantum Chemistry (TQC) links the chemical and symmetry structure of a given material with its topological properties. This field tabulates the data of the 10398 real-space atomic limits of materials, and solves the…

Topology is a fundamental aspect of quantum physics, and it has led to key breakthroughs and results in various fields of quantum materials. In condensed matters, this has culminated in the recent discovery of symmetry-protected topological…

Developing robust representations of chemical structures that enable models to learn topological inductive biases is challenging. In this manuscript, we present a representation of atomistic systems. We begin by proving that our…

We adapt the topological quantum chemistry formalism to layer groups, and apply it to study the band topology of 8,872 entries from the computational two-dimensional (2D) materials databases C2DB and MC2D. In our analysis, we find 4,073…

We present a unified framework to systematically embed complex knotted and linked structures, beyond the torus family, into diverse topological phases, including Hopf insulators, classical spin liquids, topological semimetals, and…

The discovery of topological insulators has reformed modern materials science, promising to be a platform for tabletop relativistic physics, electronic transport without scattering, and stable quantum computation. Topological invariants are…

A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…

Discovering interpretable physical laws from high-dimensional data is a fundamental challenge in scientific research. Traditional methods, such as symbolic regression, often produce complex, unphysical formulas when searching a vast space…

Contemporary quantum materials research is guided by themes of topology and of electronic correlations. A confluence of these two themes is engineered in "moir\'e materials", an emerging class of highly tunable, strongly correlated…

Many standard structural quantities, such as order parameters and correlation functions, exist for common condensed matter systems, such as spherical and rod-like particles. However, these structural quantities are often insufficient for…

Prediction and discovery of new materials with desired properties are at the forefront of quantum science and technology research. A major bottleneck in this field is the computational resources and time complexity related to finding new…

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…

Topological surface states, a new kind of electronic state of matter, have recently been observed on the cleaved surfaces of crystals of a handful of small band gap semiconductors. The underlying chemical factors that enable these states…

Physical systems are frequently modeled as sets of points in space, each representing the position of an atom, molecule, or mesoscale particle. As many properties of such systems depend on the underlying ordering of their constituent…

The discoveries of intrinsically magnetic topological materials, including semimetals with a large anomalous Hall effect and axion insulators, have directed fundamental research in solid-state materials. Topological quantum chemistry has…

Topological metals are special conducting materials with gapless band structures and nontrivial edge-localized resonances, whose discovery has proved elusive because the traditional topological classification methods do not apply in this…

To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…

The modern conception of phases of matter has undergone tremendous developments since the first observation of topologically ordered states in fractional quantum Hall systems in the 1980s. In this paper, we explore the question: How much…