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The development of accurate constitutive models for materials that undergo path-dependent processes continues to be a complex challenge in computational solid mechanics. Challenges arise both in considering the appropriate model assumptions…
The high-throughput (HT) computational method is a useful tool to screen high performance functional materials. In this work, using the deformation potential method under the single band model, we evaluate the carrier relaxation time and…
We propose an empirical approach to estimate the quality of superconducting joints (welds) between blocks of bulk high temperature superconductors (HTS). As a measuring value, we introduce a joint's quality factor and show its natural…
We propose a framework for discrete scientific data compression based on the tensor-train (TT) decomposition. Our approach is tailored to handle unstructured output data from discrete element method (DEM) simulations, demonstrating its…
Homogeneous polynomial dynamical systems (HPDSs), which can be equivalently represented by tensors, are essential for modeling higher-order networked systems, including ecological networks, chemical reactions, and multi-agent robotic…
Mathematical modeling of real-world physical systems requires the consistent combination of a multitude of physical laws and phenomenological models. This challenging task can be greatly simplified by hierarchically decomposing systems into…
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…
Recent years have witnessed the growing popularity of domain-specific accelerators (DSAs), such as Google's TPUs, for accelerating various applications such as deep learning, search, autonomous driving, etc. To facilitate DSA designs,…
In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…
Thin layers can lead to unfavorable meshes in a finite element (FE) analysis. Thin shell approximations (TSAs) avoid this issue by removing the need for a mesh of the thin layer while approximating the physics across the layer by an…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Exotic behaviour of mechanical metamaterials often relies on an internal transformation of the underlying microstructure triggered by its local instabilities, rearrangements, and rotations. Depending on the presence and magnitude of such a…
A density-based topology optimization framework is developed to manipulate characteristic modes of conducting surfaces. The adjoint sensitivity analysis provides an efficient computation of the material gradient utilized by the local…
We propose an algorithm for the computational homogenization of locally periodic hyperelastic structures undergoing large deformations due to external quasi-static loading. The algorithm performs clustering of macroscopic deformations into…
The so-called block-term decomposition (BTD) tensor model has been recently receiving increasing attention due to its enhanced ability of representing systems and signals that are composed of \emph{blocks} of rank higher than one, a…
In this paper we review basic and emerging models and associated algorithms for large-scale tensor networks, especially Tensor Train (TT) decompositions using novel mathematical and graphical representations. We discus the concept of…
In the analysis of composite materials with heterogeneous microstructures, full resolution of the heterogeneities using classical numerical approaches can be computationally prohibitive. This paper presents a micromechanics-enhanced finite…
The accurate and efficient computation of the electromagnetic response of objects made from artificial materials is crucial for designing photonic functionalities and interpreting experiments. Advanced fabrication techniques can nowadays…
The discovery of high-$T_c$ conventional superconductivity in high-pressure hydrides has helped establish computational methods as a formidable tool to guide material discoveries in a field traditionally dominated by serendipitous…
This paper presents a homogenization framework for elastomeric metamaterials exhibiting long-range correlated fluctuation fields. Based on full-scale numerical simulations on a class of such materials, an ansatz is proposed that allows to…