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A modular, maintainable and extensible particle beam simulation architecture is presented. Design considerations for single particle, multi particle, and rms envelope simulations (in two and three dimensions) are outlined. Envelope…
Fully Homomorphic Encryption (FHE) allows for computation directly on encrypted data and enables privacy-preserving neural inference in the cloud. Prior work has focused on models with dense inputs (e.g., CNNs), with less attention given to…
The behavior of materials is influenced by a wide range of phenomena occurring across various time and length scales. To better understand the impact of microstructure on macroscopic response, multiscale modeling strategies are essential.…
This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…
This article describes algorithms for the hybrid parallelization and SIMD vectorization of molecular dynamics simulations with short-range forces. The parallelization method combines domain decomposition with a thread-based parallelization…
Hybrid numerical-experimental testing is a standard approach for complex dynamical structures that are, on the one hand, not easy to model due to complexity and parameter uncertainty and, on the other hand, too expensive for full-scale…
We introduce a numerical algorithm to simulate the time evolution of a matrix product state under a long-ranged Hamiltonian. In the effectively one-dimensional representation of a system by matrix product states, long-ranged interactions…
Simulating quantum many-body systems (QMBS) is one of the long-standing, highly non-trivial challenges in condensed matter physics and quantum information due to the exponentially growing size of the system's Hilbert space. To date, tensor…
Numerical homogenization for mechanical multiscale modeling by means of the finite element method (FEM) is an elegant way of obtaining structure-property relations, if the behavior of the constituents of the lower scale is well understood.…
Simulation of stochastic spatially-extended systems is a challenging problem. The fundamental quantities in these models are individual entities such as molecules, cells, or animals, which move and react in a random manner. In big systems,…
This paper proposes a coordinated home energy management system (HEMS) architecture where the distributed residential units cooperate with each other to achieve real-time power balancing. The economic benefits for the retailer and…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
Embedded systems power many modern applications and must often meet strict reliability, real-time, thermal, and power requirements. Task replication can improve reliability by duplicating a task's execution to handle transient and permanent…
We develop a multiscale hybrid scheme for simulations of soft condensed matter systems, which allows one to treat the system at the particle level in selected regions of space, and at the continuum level elsewhere. It is derived…
Background: The complex scaling method (CSM) has been successfully used to describe many-body resonances as eigenvalues of the complex-scaled Hamiltonian in an appropriate $L^2$ basis representation. Its scope has subsequently been extended…
The accurate treatment of electron correlation in extended molecular systems remains computationally challenging using classical electronic structure methods. Hybrid quantum-classical algorithms offer a potential route to overcome these…
Worsening global challenges demand solutions grounded in a systems-level understanding of coupled social and environmental dynamics. Existing environmental models encode extensive knowledge of individual systems, yet much of this…
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…
A well-known approach to describe the dynamics of an open quantum system is to compute the master equation evolving the reduced density matrix of the system. This approach plays an important role in describing excitation transfer through…