Related papers: Research in Geant4 electromagnetic physics design,…
Estimating reaction rates and chemical stability is fundamental, yet efficient methods for large-scale simulations remain out of reach despite advances in modeling and exascale computing. Direct simulation is limited by short timescales;…
Deterministic computer simulations are often used as a replacement for complex physical experiments. Although less expensive than physical experimentation, computer codes can still be time-consuming to run. An effective strategy for…
Geant4 has an abundant set of physics models that handle the diverse interaction of particles with matter across a wide energy range. However, there are also many well established reaction codes currently used in the same fields where…
Power awareness is fast becoming immensely important in computing, ranging from the traditional High Performance Computing applications, to the new generation of data centric workloads. In this work we describe our efforts towards a power…
Accurate simulation of detector responses to hadrons is paramount for all physics programs at the Large Hadron Collider (LHC). Central to this simulation is the modeling of hadronic interactions. Unfortunately, the absence of…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
We investigate the merits of replication, and provide methods for optimal design (including replicates), with the goal of obtaining globally accurate emulation of noisy computer simulation experiments. We first show that replication can be…
Many successful families of generative models leverage a low-dimensional latent distribution that is mapped to a data distribution. Though simple latent distributions are often used, the choice of distribution has a strong impact on model…
In recent years, significant progress has been made in the development of machine learning potentials (MLPs) for atomistic simulations with applications in many fields from chemistry to materials science. While most current MLPs are based…
A Geant4 based simulation platform of the Holland Proton Therapy Centre (HollandPTC, Netherlands) R&D beamline (G4HPTC-R&D) was developed to enable the planning, optimisation and advanced dosimetry for radiobiological studies. It…
Total-body positron emission tomography (PET) imaging has the potential to transform medical care of a number of diseases and augment our knowledge of systems biology. Various detector designs and geometries are currently under development…
Engineering design optimization seeks to automatically determine the shapes, topologies, or parameters of components that maximize performance under given conditions. This process often depends on physics-based simulations, which are…
Magnetic domain walls have long been pursued as carriers of classical information for storage and processing. With the ability to create, control, and probe domain walls at the nanoscale, they are recently recognized as an ideal platform…
The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for further development and highlighting the newly emerging discipline…
This work presents novel discrete event-based simulation algorithms based on the Quantized State System (QSS) numerical methods. QSS provides attractive features for particle transportation processes, in particular a very efficient handling…
Recent developments in sequential experimental design look to construct a policy that can efficiently navigate the design space, in a way that maximises the expected information gain. Whilst there is work on achieving tractable policies for…
Quantum Computing promises accelerated simulation of certain classes of problems, in particular in plasma physics. Given the nascent interest in applying quantum computing techniques to study plasma systems, a compendium of the relevant…
A new tool for modeling electrochemical kinetics is presented. An extension of the Stochastic Simulation Algorithm framework to electrochemical systems is proposed. The physical justifications and constraints for the derivation of a…
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper presents the novel features and capabilities, both technical…
An accurate description of interactions between thermal neutrons (below 4 eV) and materials is key to simulate the transport of neutrons in a wide range of applications such as criticality-safety, reactor physics, compact accelerator-driven…