相关论文: High-throughput electronic band structure calculat…

The Automatic-Flow ( AFLOW ) standard for the high-throughput construction of materials science electronic structure databases is described. Electronic structure calculations of solid state materials depend on a large number of parameters…

Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…

We develop an approach to design, engineer, and measure band structures in a synthetic crystal composed of electric circuit elements. Starting from the nodal analysis of a circuit lattice in terms of currents and voltages, our Laplacian…

This paper reviews past and ongoing efforts in using high-throughput ab-inito calculations in combination with machine learning models for materials design. The primary focus is on bulk materials, i.e., materials with fixed, ordered,…

Tight-binding models provide a conceptually transparent and computationally efficient method to represent the electronic properties of materials. With AFLOW$\pi$ we introduce a framework for high-throughput first principles calculations…

Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal…

While standard computational protocols for density functional theory (DFT) have universal applicability, differences exist in code implementations. Specific applications require manual parameter optimization, whereas high-throughput…

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…

Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging…

Powerful detectors at modern experimental facilities routinely collect data at multiple GB/s. Online analysis methods are needed to enable the collection of only interesting subsets of such massive data streams, such as by explicitly…

Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…

Calculation of band structure of three dimensional photonic crystals amounts to solving large-scale Maxwell eigenvalue problems, which are notoriously challenging due to high multiplicity of zero eigenvalue. In this paper, we try to address…

In this work, we present a new approach to high level synthesis (HLS), where high level functions are first mapped to an architectural template, before hardware synthesis is performed. As FPGA platforms are especially suitable for…

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including…

We develop a computational database, web-apps, and machine-learning (ML) models to accelerate the design and discovery of two-dimensional (2D)-heterostructures. Using density functional theory (DFT) based lattice-parameters and electronic…

Band alignment between two materials is of fundamental importance for multitude of applications. However, density functional theory (DFT) either underestimates the bandgap - as is the case with local density approximation (LDA) or…

Band theory provides the foundation for understanding electronic structure in crystalline materials, but its reliance on exact translational symmetry limits its applicability to systems with defects, disorder, incommensurate modulations, or…

Predicting electronic band structures from crystal structures is crucial for understanding structure-property correlations in materials science. First-principles approaches are accurate but computationally intensive. Recent years, machine…

Despite multiple successful applications of high-throughput computational materials design from first principles, there is a number of factors that inhibit its future adoption. Of particular importance are limited ability to provide high…

High throughput and low latency data processing is essential for systems requiring live decision making, control, and machine learning-optimized data reduction. We focus on two distinct use cases for in-flight streaming data processing for…