Related papers: Efficient Ab-Initio Molecular Dynamic Simulations …
The Fast Fourier Transform (FFT) is a computationally intensive digital signal processing (DSP) function widely used in applications such as imaging, software-defined radio, wireless communication, instrumentation. In this paper, a…
An accurate treatment of the structures and dynamics that lead to enhanced chemical reactivity in enzymes requires explicit treatment of both electronic and nuclear quantum effects. The former can be captured in ab initio molecular dynamics…
This paper puts forward a framework to accelerate Electromagnetic Transient (EMT) simulations by replacing individual components with trained Physics-Informed Neural Networks (PINNs). EMT simulations are considered the cornerstone of…
This paper shows that it is possible to improve the computational cost, the memory requirements and the accuracy of Quick Fourier Transform (QFT) algorithm for power-of-two FFT (Fast Fourier Transform) just introducing a slight modification…
This work presents a multi-layered methodology for efficiently accelerating multimodal foundation models (MFMs). It combines hardware and software co-design of transformer blocks with an optimization pipeline that reduces computational and…
A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses atomic pseudo orbitals produced by the…
The Transformer Machine Learning (ML) architecture has been gaining considerable momentum in recent years. In particular, computational High-Energy Physics tasks such as jet tagging and particle track reconstruction (tracking), have either…
Researchers and industries are increasingly drawn to quantum computing for its computational potential. However, validating new quantum algorithms is challenging due to the limitations of current quantum devices. Software simulators are…
Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electronic structure calculations. The development of quantum…
Atomistic foundation models (AFMs) have great promise as accurate interatomic potentials, and have enabled data-efficient molecular dynamics simulations with near quantum mechanical accuracy. However, AFMs remain markedly slower at…
The reliability of atomistic simulations depends on the quality of the underlying energy models providing the source of physical information, for instance for the calculation of migration barriers in atomistic Kinetic Monte Carlo…
Haptic-assisted virtual assembly and prototyping has seen significant attention over the past two decades. However, in spite of the appealing prospects, its adoption has been slower than expected. We identify the main roadblocks as the…
Plasma simulations are among the most computationally demanding scientific workloads, combining high-dimensional kinetic evolution, particle-mesh coupling, field solves, and data-intensive communication. As general-purpose processor scaling…
Kohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, such as electron transfer (ET) reactions involving…
High-fidelity physics simulations are powerful tools in the design and optimization of charged particle accelerators. However, the computational burden of these simulations often limits their use in practice for design optimization and…
Mixing precisions for performance has been an ongoing trend as the modern hardware accelerators started including new, and mostly lower-precision, data formats. The advantage of using them is a great potential of performance gain and energy…
Hybrid memory systems, comprised of emerging non-volatile memory (NVM) and DRAM, have been proposed to address the growing memory demand of applications. Emerging NVM technologies, such as phase-change memories (PCM), memristor, and 3D…
In recent years, due to a higher demand for portable devices, which provide restricted amounts of processing capacity and battery power, the need for energy and time efficient hard- and software solutions has increased. Preliminary…
The escalating challenges of managing vast sensor-generated data, particularly in audio applications, necessitate innovative solutions. Current systems face significant computational and storage demands, especially in real-time applications…
Conventional electromagnetic transient (EMT) and phasor-domain hybrid simulation approaches presently exist for trans-mission system level studies. Their simulation efficiency is generally constrained by the EMT simulation. With an…