Related papers: HSMA: An O(N) electrostatics package implemented i…
We introduce a Monte-Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric…
We present the extension of the Tinker-HP package (Lagard\`ere et al., Chem. Sci., 2018,9, 956-972) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamics simulations using polarizable many-body force fields.…
A parametric simulation tool for pixel sensors is presented. A realistic pixel response is simulated purely based on measurement input, without requiring detailed knowledge of the underlying manufacturing process. As such, it provides an…
Collisional relaxation of Coulomb systems is studied in the strongly coupled regime. We use an optical pump-probe approach to manipulate and monitor the dynamics of ions in an ultracold neutral plasma, which allows direct measurement of…
The Adaptive Poisson-Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that has provided impact in the study of a broad range of chemical, biological, and…
Heliospheric plasmas require multi-scale and multi-physics considerations. On one hand, MHD codes are widely used for global simulations of the solar-terrestrial environments, but do not provide the most elaborate physical description of…
During the last decade coarse-grained nucleotide models have emerged that allow us to DNA and RNA on unprecedented time and length scales. Among them is oxDNA, a coarse-grained, sequence-specific model that captures the hybridisation…
Molecular dynamics is widely used to study various phenomena, such as diffusion, shock wave propagation, and plasma dynamics. A wide range of software packages supports the expanding scope of molecular dynamics applications. However, the…
The recently developed Doubles Connected Moments (DCM) expansion offers a tractable approach for computing correlation energy, exhibiting an noniterative O(N^6) scaling with system size N. Benchmark calculations on a set of molecules…
Year 1 results of the Legacy Survey of Space and Time (LSST) will provide tighter constraints on small-scale cosmology, beyond the validity of linear perturbation theory. This heightens the demand for a computationally affordable…
Since its inception in 1995, LAMMPS has grown to be a world-class molecular dynamics code, with thousands of users, over one million lines of code, and multi-scale simulation capabilities. We discuss how LAMMPS has adapted to the modern…
An investigation to optimize the application of the third-generation charge optimized many-body (COMB3) interatomic potential and associated input parameters was carried out through the study of solid-liquid interactions in classical…
We present an implementation of the fast multipole method for computing coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected $O(N)$ scaling of that…
Achieving reliable real-time control of tokamak plasmas is essential for sustaining high-performance operation in next-generation fusion reactors. A major challenge is the accurate and timely prediction of edge-localized modes (ELMs),…
Autonomous machines (e.g., vehicles, mobile robots, drones) require sophisticated 3D mapping to perceive the dynamic environment. However, maintaining a real-time 3D map is expensive both in terms of compute and memory requirements,…
While machine learning approaches have been successfully used to represent interatomic potentials, their speed has typically lagged behind conventional formalisms. This is often due to the complexity of the structural fingerprints used to…
We present Akasha 2, a state-of-the-art multimodal architecture that integrates Hamiltonian State Space Duality (H-SSD) with Visual-Language Joint Embedding Predictive Architecture (VL-JEPA). The system leverages the Mamba-3 Selective State…
We provide a flexible, open-source framework for hardware acceleration, namely massively-parallel execution on general-purpose graphics processing units (GPUs), applied to the hierarchical Poincar\'e--Steklov (HPS) family of algorithms for…
Shape memory structures are playing an important role in many cutting-edge intelligent fields. However, the existing technologies can only realize 4D printing of a single polymer or metal, which limits practical applications. Here, we…
Complex plasmas are low-temperature plasmas that contain micrometer-size particles in addition to the neutral gas particles and the ions and electrons that make up the plasma. The microparticles interact strongly and display a wealth of…