Related papers: FLAME: a library of atomistic modeling environment…
The finite element method (FEM) is among the most commonly used numerical methods for solving engineering problems. Due to its computational cost, various ideas have been introduced to reduce computation times, such as domain decomposition,…
Given the power of large language and large vision models, it is of profound and fundamental interest to ask if a foundational model based on data and parameter scaling laws and pre-training strategies is possible for learned simulations of…
Simulation is a powerful tool to study the behavior of physical, environmental, and social systems under different conditions. Evacuation simulation can be used to estimate the required time for people to exit a building or evacuate…
While quantum algorithms for simulation exhibit better asymptotic scaling than their classical counterparts, they currently cannot be implemented on real-world devices. Instead, chemists and computer scientists rely on costly classical…
Fewest-switches surface hopping (FSSH) is the most popular method for simulating photochemical processes of molecular systems. Recently, we have constructed long short-term memory (LSTM) networks as a propagator for electronic subsystems in…
The analysis of the damage on plasma facing materials (PFM), due to its direct interaction with the plasma environment, is needed to build the next generation of nuclear machines, where tungsten has been proposed as a candidate. In this…
Machine learned interatomic potentials (MLIPs) are becoming a standard method for DFT-level accurate molecular dynamics simulation and large-scale studies of crystal energetics. Increasingly popular are universal pre-trained potentials,…
E(A+M)PEC traces the ionization structure, cooling and emission spectra of plasmas. It is written in OpenCL, runs in NVIDIA Graphics Processor Units and can be coupled to any HD or MHD code to follow the dynamical and thermal evolution of…
Accurately calculating energies and atomic forces with linear-scaling methods is a crucial approach to accelerating and improving molecular dynamics simulations. In this paper, we introduce HamGNN-DM, a machine learning model designed to…
Geometry optimization is an important part of both computational materials and surface science because it is the path to finding ground state atomic structures and reaction pathways. These properties are used in the estimation of…
At present, many laboratories are performing experiments to simulate theoretical models of strongly correlated systems using cold atoms in optical lattices, a program referred to as "Quantum Simulation". It is hoped that these experiments…
An octopus program is demonstrated to generate electron energy levels in three-dimensional geometrical potential wells. The wells are modeled to have shapes similar to cone, pyramid and truncated-pyramid. To simulate the electron energy…
Oxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor technology. Near solid oxide surfaces, water behaves differently…
We propose \textbf{FLAMES (Fast Long-range Adaptive Memory for Event-based Systems)}, a novel hybrid framework integrating structured state-space dynamics with event-driven computation. At its core, the \textit{Spike-Aware HiPPO (SA-HiPPO)…
Time- and frequency resolved optical signals provide insights into the properties of light harvesting molecular complexes, including excitation energies, dipole strengths and orientations, as well as in the exciton energy flow through the…
The microstructure of materials evolves through chemical reactions and mechanical stress, often strongly coupled in phenomena such as pressure solution or crystallization pressure. This article presents MASKE: a simulator to address the…
Atomic force microscopy (AFM) with molecule-functionalized tips has emerged as the primary experimental technique for probing the atomic structure of organic molecules on surfaces. Most experiments have been limited to nearly planar…
A large number of powerful, high-quality, and open-source simulation packages exist to efficiently perform molecular dynamics simulations, and their prevalence has greatly accelerated discoveries across a wide range of scientific domains.…
In chemistry tabulations and Flamelet combustion models, the Flamelet Generated Manifold (FGM) is recognized for its precision and physical representation. The practical implementation of FGM requires a significant allocation of memory…
We present the Seismic Laboratory for Imaging and Modeling/Monitoring (SLIM) open-source software framework for computational geophysics and, more generally, inverse problems involving the wave-equation (e.g., seismic and medical…