Related papers: Development of simulation package 'ELSES' for extr…
Quantum-mechanical molecular-dynamics simulations are carried out to explore possible precursor states of nano-polycrystalline diamond, a novel ultra-hard material produced directly from graphite. Large-scale simulation with 10^5 atoms is…
The focus of this thesis is on the applications of nonlinear dynamical systems in bioengineering which are mainly used in large-scale and generally categorised into two groups: (1) dynamical systems from biology (2) dynamical systems for…
The next significant step in the evolution and proliferation of artificial intelligence technology will be the integration of neural network (NN) models within embedded and mobile systems. This calls for the design of compact, energy…
Multi-scale computer simulations combine the computationally efficient classical algorithms with more expensive but also more accurate ab-initio quantum mechanical algorithms. This work describes one implementation of multi-scale…
We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecules as well as extended systems such as crystals and surfaces,…
Simulation has become the evaluation method of choice for many areas of distributing computing research. However, most existing simulation packages have several limitations on the size and complexity of the system being modeled. Fine…
Hybrid systems are increasingly used in critical applications such as medical devices, infrastructure systems, and autonomous vehicles. Lince is an academic tool for specifying and simulating such systems using a C-like language with…
Ongoing investigations to introduce software techniques suitable to support new experimental requirements for multi-scale simulation are discussed.
Simulating quantum systems in a finite volume is a powerful theoretical tool to extract information about them. Real-world properties of the system are encoded in how its discrete energy levels change with the size of the volume. This…
End-to-end mission performance simulators (E2ES) are suitable tools to accelerate satellite mission development from concet to deployment. One core element of these E2ES is the generation of synthetic scenes that are observed by the various…
This article describes blavaan, an R package for estimating Bayesian structural equation models (SEMs) via JAGS and for summarizing the results. It also describes a novel parameter expansion approach for estimating specific types of models…
Recent advances in large language models (LLMs) have shown the promise to significantly accelerate the workflow by automating structural modeling and analysis. However, existing studies primarily focus on enabling LLMs to operate a single…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of the potential energy surface of multi-component systems that enables comprehensive sampling of the many-dimensional configuration space. Here, we…
Fine structure analysis of core electron excitation spectra is a cornerstone characterization technique across the physical sciences. Spectra are most commonly measured with synchrotron radiation and X-ray spot sizes on the {\mu}m to mm…
Structural Equation Models (SEMs) are routinely used in the analysis of empirical data by researchers from different scientific fields such as psychologists or economists. In some fields, such as in ecology, SEMs have only started recently…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
This posting announces public availability of the GALAXY software package developed by the author over the past 40 years. It is a highly efficient code for the evolution of (almost) isolated, collisionless stellar systems, both disk-like…
The simulation and analysis of High Energy Physics experiments require a realistic simulation of the detector material and its distribution. The challenge is to describe all active and passive parts of large scale detectors like ATLAS in…
The development of a kilometer-scale E3SM Land Model (km-scale ELM) is an integral part of the E3SM project, which seeks to advance energy-related Earth system science research with state-of-the-art modeling and simulation capabilities on…