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Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
Mechanical metamaterials utilize geometry to achieve exceptional mechanical properties, including those not typically possible for traditional materials. To achieve these properties, it is necessary to identify the proper structures and…
Engineered systems are designed to deftly operate under predetermined conditions yet are notoriously fragile when unexpected perturbations arise. In contrast, biological systems operate in a highly flexible manner; learn quickly adequate…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
Recently, metamaterials-inspired diffraction gratings (or metagratings) have demonstrated unprecedented efficiency in wavefront manipulation by means of relatively simple structures. Conventional one-dimensional (1D) gratings have a profile…
The output of molecular dynamics simulations is high-dimensional, and the degrees of freedom among the atoms are related in intricate ways. Therefore, a variety of analysis frameworks have been introduced in order to distill complex motions…
Optimizing the morphologies and the controllers that adapt to various tasks is a critical issue in the field of robot design, aka. embodied intelligence. Previous works typically model it as a joint optimization problem and use search-based…
Modular reconfigurable manipulators enable quick adaptation and versatility to address different application environments and tailor to the specific requirements of the tasks. Task performance significantly depends on the manipulator's…
Trimming is a ubiquitous operation in computer-aided-design whereby parts of a geometry are merged, intersected, or simply discarded. While it grants virtually unlimited flexibility in geometric design, it introduces a plethora of other…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…
Engineered micro- and nanomechanical resonators with ultra-low dissipation constitute the ideal systems for applications ranging from high-precision sensing such as magnetic resonance force microscopy, to quantum transduction between…
This work presents a rigorous mathematical formulation for topology optimization of a macrostructure undergoing ductile failure. The prediction of ductile solid materials which exhibit dominant plastic deformation is an intriguingly…
The design of a biodegradable, environmentally friendly surfactant is carried out, taking the structure of a known surfactant that lacks these qualities as the starting point, using mesoscopic computer simulations. The newly designed…
As modern electronic devices are increasingly miniaturized and integrated, their performance relies more heavily on effective thermal management. Two-phase cooling methods enhanced by porous surfaces, which capitalize on thin-film…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
Context: Seamless model-based development provides integrated chains of models, covering all software engineering phases. Non-functional requirements (NFRs), like reusability, further play a vital role in software and systems engineering,…
Decentralized Federated Learning (DFL) is an emerging paradigm that enables collaborative model training without centralized data and model aggregation, enhancing privacy and resilience. However, its sustainability remains underexplored, as…
Precise control of surface properties including electrical characteristics, wettability, and friction is a prerequisite for manufacturing modern organic electronic devices. The successful combination of bottom up approaches for aligning and…
Renewable energy is critical for combating climate change, whose first step is the storage of electricity generated from renewable energy sources. Li-ion batteries are a popular kind of storage units. Their continuous usage through…
Metal-organic frameworks (MOFs) symbolize the particular class of hybrid crystalline, nano-porous materials made of either discrete metal ions or clusters with organic linkers. Past studies on MOFs-based materials largely focused on…