Related papers: GPU Accelerated Minimal Auxiliary Basis Approach T…

Time-dependent density-functional theory (TDDFT) treats dynamical exchange and correlation (xc) via a single-particle potential, Vxc(r,t), defined as a nonlocal functional of the density n(r',t'). The popular adiabatic local-density…

To analyze complex and heterogeneous real-time embedded systems, recent works have proposed interface techniques between real-time calculus (RTC) and timed automata (TA), in order to take advantage of the strengths of each technique for…

To analyze complex and heterogeneous real-time embedded systems, recent works have proposed interface techniques between real-time calculus (RTC) and timed automata (TA), in order to take advantage of the strengths of each technique for…

We present a high-performance, graphics processing unit (GPU)-based framework for the efficient analysis and visualization of (nearly) terabyte (TB)-sized 3-dimensional images. Using a cluster of 96 GPUs, we demonstrate for a 0.5 TB image:…

We describe a highly optimized implementation of MPI domain decomposition in a GPU-enabled, general-purpose molecular dynamics code, HOOMD-blue (Anderson and Glotzer, arXiv:1308.5587). Our approach is inspired by a traditional CPU-based…

Currently, many ab initio codes are being prepared for exascale computing. A first and important step is to significantly improve the efficiency of existing implementations by devising better algorithms that can accomplish the same tasks…

We present a massively parallel solver that accelerates DC loadflow computations for power grid topology optimization tasks. Our approach leverages low-rank updates of the Power Transfer Distribution Factors (PTDFs) to represent substation…

We present a tensor-structured algorithm for efficient large-scale DFT calculations by constructing a Tucker tensor basis that is adapted to the Kohn-Sham Hamiltonian and localized in real-space. The proposed approach uses an additive…

This paper presents the design and evaluation of a GPU-accelerated inference pipeline for transformer models using NVIDIA TensorRT with mixed-precision optimization. We evaluate BERT-base (110M parameters) and GPT-2 (124M parameters) across…

Efficient simulation of quantum circuits has become indispensable with the rapid development of quantum hardware. The primary simulation methods are based on state vectors and tensor networks. As the number of qubits and quantum gates grows…

Fast Fourier Transform (FFT) is an essential tool in scientific and engineering computation. The increasing demand for mixed-precision FFT has made it possible to utilize half-precision floating-point (FP16) arithmetic for faster speed and…

We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the…

Static timing analysis (STA) is crucial for Electronic Design Automation (EDA) flows but remains a computational bottleneck. While existing GPU-based STA engines are faster than CPU, they suffer from inefficiencies, particularly intra-warp…

This paper presents a GPU-accelerated framework for solving block tridiagonal linear systems that arise naturally in numerous real-time applications across engineering and scientific computing. Through a multi-stage permutation strategy…

We present an implementation of all-electron density-functional theory for massively parallel GPGPU-based platforms, using localized atom-centered basis functions and real-space integration grids. Special attention is paid to domain…

The numerical integration of stochastic trajectories to estimate the time to pass a threshold is an interesting physical quantity, for instance in Josephson junctions and atomic force microscopy, where the full trajectory is not accessible.…

Near-degenerate electronic structures remain a major challenge for conventional single-reference density functional theory (DFT). To address this problem, we propose time-dependent $\Delta$SCF (TD$\Delta$SCF), a novel linear-response scheme…

While spin-adapted time-dependent density functional theory (TDDFT) approaches significantly improve the excitation energies and gradients of open-shell molecules, the effect of spin-adaptation on nonadiabatic coupling matrix elements…

The generator coordinate (GC) method is a variational approach to the quantum many-body problem in which interacting many-body wave functions are constructed as superpositions of (generally nonorthogonal) eigenstates of auxiliary…

The numerical solution of the Kadanoff-Baym nonlinear integro-differential equations, which yields the non-equilibrium Green's functions (NEGFs) of quantum many-body systems, poses significant computational challenges due to its high…