相关论文: Revisiting the Abundance of Topological Materials

A dataset of 35,608 materials with their topological properties is constructed by combining the density functional theory (DFT) results of Materiae and the Topological Materials Database. Thanks to this, machine-learning approaches are…

Topological materials have become the focus of intense research in recent years, since they exhibit fundamentally new physical phenomena with potential applications for novel devices and quantum information technology. One of the hallmarks…

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…

A central challenge in high throughput density functional theory (HT-DFT) calculations is selecting a combination of input parameters and post-processing techniques that can be used across all materials classes, while also managing…

Topological electronic materials are new quantum states of matter hosting novel linear responses in the bulk and anomalous gapless states at the boundary, and are for scientific and applied reasons under intensive research in physics and in…

Topological materials--including insulators (TIs) and semimetals (TSMs)--hold immense promise for quantum technologies, yet their discovery remains constrained by the high computational cost of first-principles calculations and the slow,…

Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…

Nodal semimetals, materials systems with nodal-point or -line Fermi surfaces, are much sought after for their novel transport and topological properties. Identification of experimental materials candidates, however, has mainly relied on…

Topological phases of matter have sparked an immense amount of activity in recent decades. Topological materials are classified by topological invariants that act as a non-local order parameter for any symmetry and condition. As a result,…

The tenfold classification provides a powerful framework for organizing topological phases of matter based on symmetry and spatial dimension. However, it does not offer a systematic method for transitioning between classes or engineering…

Permitting multiple materials within a topology optimization setting increases the search space of the technique, which facilitates obtaining high-performing and efficient optimized designs. Structures with multiple materials involving…

Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…

Topological materials present unconventional electronic properties that make them attractive for both basic science and next-generation technological applications. The majority of currently known topological materials have been discovered…

Energy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally-efficient semi-local approximations for the exchange-correlation energy. The accuracy of a semi-local density functional…

Reproducibility of computational results remains a challenge in materials science, as simulation workflows and parameters are often reported only in unstructured text and tables. While literature data are valuable for validation and reuse,…

Density functions that represent sample data are often multimodal, i.e. they exhibit more than one maximum. Typically this behavior is taken to indicate that the underlying data deserves a more detailed representation as a mixture of…

The topological classification of all known non-magnetic crystalline compounds is now complete, revealing thousands of new candidate topological materials waiting to be explored in the lab.

Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…

The machine learning based approaches efficiently solve the goal of searching the best materials candidate for the targeted properties. The search for topological materials using traditional first-principles and symmetry-based methods often…