Related papers: A Comprehensive Computational Framework for Materi…
This article is intended to an introductory lecture in material physics, in which the modern computational group theory and the electronic structure calculation are in collaboration. The effort of mathematicians in field of the group…
Harnessing the intrinsic dynamics of physical systems for information processing opens new avenues for computation embodied in matter. Using simulations of a model system, we show that assemblies of DNA tiles capable of self-organizing into…
Designing civil structures such as bridges, dams or buildings is a complex task requiring many synergies from several experts. Each is responsible for different parts of the process. This is often done in a sequential manner, e.g. the…
Molecular docking is a cornerstone of drug discovery, relying on high-resolution ligand-bound structures to achieve accurate predictions. However, obtaining these structures is often costly and time-intensive, limiting their availability.…
To enhance the undergraduate and graduate engineering education for nanoscale materials, devices and systems, we report a multi-disciplinary course based on the integration of theory, hands-on laboratory and hands-on computation into a…
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…
An important yet challenging aspect of atomistic materials modeling is reconciling experimental and computational results. Conventional approaches involve generating numerous configurations through molecular dynamics or Monte Carlo…
Recent developments in the commercial open source community have catalysed the use of Linux containers for scalable deployment of web-based applications to the cloud. Scientific software can be containerized with dependencies, configuration…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…
System-level design, once the province of board designers, has now become a central concern for chip designers. Because chip design is a less forgiving design medium -- design cycles are longer and mistakes are harder to correct --…
Machine learning (ML) has emerged as a powerful tool for accelerating the computational design and production of materials. In materials science, ML has primarily supported large-scale discovery of novel compounds using first-principles…
Informatics-driven approaches, such as machine learning and sequential experimental design, have shown the potential to drastically impact next-generation materials discovery and design. In this perspective, we present a few guiding…
As inelastic structures are ubiquitous in many engineering fields, a central task in computational mechanics is to develop accurate, robust and efficient tools for their analysis. Motivated by the poor performances exhibited by standard…
This article provides an introduction to and review of the field of computer-aided molecular design (CAMD). It is intended to be approachable for the absolute beginner as well as useful to the seasoned CAMD practitioner. We begin by…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that…
We present exa-AMD, an open-source, high-performance framework designed for accelerated materials discovery on modern supercomputers. exa-AMD overcomes key computational bottlenecks in large-scale structure prediction through task-based…
Due to their chemical and structural diversity, nanoporous materials can be used in a wide variety of applications, including fluid separation, gas storage, heterogeneous catalysis, drug delivery, etc. Given the large and rapidly increasing…
Traditional materials discovery approaches - relying primarily on laborious experiments - have controlled the pace of technology. Instead, computational approaches offer an accelerated path: high-throughput exploration and characterization…
We present a novel computational paradigm for process design in manufacturing processes that incorporates simulation responses to optimize manufacturing process parameters in high-dimensional temporal and spatial design spaces. We developed…