Related papers: autoCAS: a program for fully automated multi-confi…
We present an open-source software framework for parameter-space exploration, named OACIS, which is useful to manage vast amount of simulation jobs and results in a systematic way. Recent development of high-performance computers enabled us…
McSAS3 is the refactored successor to the original McSAS Monte Carlo small-angle scattering analysis software. It is intended to be integrated in automated data processing pipelines, but can also be used to process individual (batches of)…
Automatic Defect Analysis and Qualification (ADAQ) is a collection of automatic workflows developed for high-throughput simulations of magneto-optical properties of point defect in semiconductors. These workflows handle the vast number of…
We discuss an automated computational methodology for computing two-dimensional spectral submanifolds (SSMs) in autonomous nonlinear mechanical systems of arbitrary degrees of freedom. In our algorithm, SSMs, the smoothest nonlinear…
When deformation gradients act on the scale of the microstructure of a part due to geometry and loading, spatial correlations and finite-size effects in simulation cells cannot be neglected. We propose a multiscale method that accounts for…
Efficiently estimating system dynamics from data is essential for minimizing data collection costs and improving model performance. This work addresses the challenge of designing future control inputs to maximize information gain, thereby…
We present QUANTAS: a simulator that enables quantitative performance analysis of distributed algorithms. It has a number of attractive features. QUANTAS is an abstract simulator, therefore, the obtained results are not affected by the…
Automatic machine learning performs predictive modeling with high performing machine learning tools without human interference. This is achieved by making machine learning applications parameter-free, i.e. only a dataset is provided while…
We have investigated the behavior of bistable cells made up of four quantum dots and occupied by two electrons, in the presence of realistic confinement potentials produced by depletion gates on top of a GaAs/AlGaAs heterostructure. Such a…
Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to…
Component-Based Development (CBD) is a popular approach to mitigating the costs of creating software systems. However, it is not clear to what extent the core component selection and adaptation activities of CBD can be implemented to…
As vehicle automation advances, motion planning algorithms face escalating challenges in achieving safe and efficient navigation. Existing Advanced Driver Assistance Systems (ADAS) primarily focus on basic tasks, leaving unexpected…
The DEPAS (Decentralized Probabilistic Auto-Scaling) algorithm assumes an overlay network of computing nodes where each node probabilistically decides to shut down, allocate one or more other nodes or do nothing. DEPAS was formulated,…
We present a highly efficient molecular dynamics scheme for calculating the concentration depth profile of dopants in ion irradiated materials. The scheme incorporates several methods for reducing the computational overhead, plus a rare…
Within academia and industry, there has been a need for expansive simulation frameworks that include model-based simulation of sensors, mobile vehicles, and the environment around them. To this end, the modular, real-time, and open-source…
We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calculations in a given atomic orbital basis set (OBS) of any…
Autonomous materials research systems allow scientists to fail smarter, learn faster, and spend less resources in their studies. As these systems grow in number, capability, and complexity, a new challenge arises - how will they work…
Polymer-Attenuated Coulombic Self-Assembly (PACS) is a flexible experimental approach for generating crystals from simple colloidal building blocks. The central components are charged spherical particles coated with a polymer brush that…
An efficient approach to calculate approximate pure-state and transition reduced density matrices in the framework of the multireference relativistic Fock-space coupled cluster (FS CC) theory is proposed. The method is based on the…
Collective Adaptive Systems (CAS) consist of a large number of spatially distributed heterogeneous entities with decentralised control and varying degrees of complex autonomous behaviour that may be competing for shared resources even when…