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We investigate the computational performance of various numerical methods for the integration of the equations of motion and the variational equations for some typical classical many-body models of condensed matter physics: the…
To address the magnetization dynamics in ferromagnetic materials described by the Landau-Lifshitz-Gilbert equation under large damping parameters, a third-order accurate numerical scheme is developed by building upon a second-order method…
Hybrid quantum--classical workflows often execute large ensembles of circuits that differ syntactically but implement identical operations, leading to substantial redundant computation. To address this, we introduce the Quantum Circuit…
As its core computation, a self-attention mechanism gauges pairwise correlations across the entire input sequence. Despite favorable performance, calculating pairwise correlations is prohibitively costly. While recent work has shown the…
Recently, with the development of Neural Radiance Fields and Gaussian Splatting, 3D reconstruction techniques have achieved remarkably high fidelity. However, the latent representations learnt by these methods are highly entangled and lack…
Processing-in-memory (PIM) has emerged as the go to solution for addressing the von Neumann bottleneck in edge AI accelerators. However, state-of-the-art (SoTA) digital PIM approaches suffer from low compute density, primarily due to the…
Recently, 3D Gaussian Splatting (3DGS) has emerged as a mainstream rendering technique due to its photorealistic quality and low latency. However, processing massive numbers of non-contributing Gaussian points introduces significant…
Approximation of a tensor network by approximating (e.g., factorizing) one or more of its constituent tensors can be improved by canceling the leading-order error due to the constituents' approximation. The utility of such robust…
We review the literature on algorithms for estimating the index space in a multi-index model. The primary focus is on computationally efficient (polynomial-time) algorithms in Gaussian space, the assumptions under which consistency is…
Formulas are presented for the recursive generation of four-body integrals in which the integrand consists of arbitrary integer powers (>= -1) of all the interparticle distances r_ij, multiplied by an exponential containing an arbitrary…
Reconstructing 3D scenes with high fidelity and efficiency remains a central pursuit in computer vision and graphics. Recent advances in 3D Gaussian Splatting (3DGS) enable photorealistic rendering with Gaussian primitives, yet the modeling…
Cryo-electron microscopy (cryo-EM) has become a central tool for high-resolution structural biology, yet the massive scale of datasets (often exceeding 100k particle images) renders 3D reconstruction both computationally expensive and…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
This study presents a reconstruction of the Gaussian Beam Tracing solution using CUDA, with a particular focus on the utilisation of GPU acceleration as a means of overcoming the performance limitations of traditional CPU algorithms in…
An efficient integral library Libcint was designed to automatically implement general integrals for Gaussian-type scalar and spinor basis functions. The library can handle arbitrary integral expressions on top of $\mathbf{p}$, $\mathbf{r}$…
The task of locating first order saddle points on high-dimensional surfaces describing the variation of energy as a function of atomic coordinates is an essential step for identifying the mechanism and estimating the rate of thermally…
This work introduces FlashGS, an open-source CUDA Python library, designed to facilitate the efficient differentiable rasterization of 3D Gaussian Splatting through algorithmic and kernel-level optimizations. FlashGS is developed based on…
Solving the shallow water equations efficiently is critical to the study of natural hazards induced by tsunami and storm surge, since it provides more response time in an early warning system and allows more runs to be done for…
Scientific computing programs often undergo aggressive compiler optimization to achieve high performance and efficient resource utilization. While performance is critical, we also need to ensure that these optimizations are correct. In this…
The geometric high-order regularization methods such as mean curvature and Gaussian curvature, have been intensively studied during the last decades due to their abilities in preserving geometric properties including image edges, corners,…