Related papers: Designing quantum chemistry algorithms with just-i…
We describe source code level parallelization for the {\tt kira} direct gravitational $N$-body integrator, the workhorse of the {\tt starlab} production environment for simulating dense stellar systems. The parallelization strategy, called…
In the recent years, numerous research advancements have extended the limit of classical simulation of quantum algorithms. Although, most of the state-of-the-art classical simulators are only limited to binary quantum systems, which…
Quantum heuristics offer a potential advantage for combinatorial optimization but are constrained by near-term hardware limitations. We introduce Iterative-QAOA, a variant of QAOA designed to mitigate these constraints. The algorithm…
Kernel selection plays a central role in determining the performance of Gaussian Process (GP) models, as the chosen kernel determines both the inductive biases and prior support of functions under the GP prior. This work addresses the…
Quantum computing is in its early stage of implementation. Its capacity has been growing in the last years but its application in several fields of sciences is still restricted to oversimplified problems. In this stage, it is important to…
This study explores the use of INT8-based emulation for accelerating traditional FP64-based HPC workloads on modern GPU architectures. Through SCILIB-Accel automatic BLAS offload tool for cache-coherent Unified Memory Architecture, we…
Quantum simulation is a foundational application for quantum computers, projected to offer insights into complex quantum systems beyond the reach of classical computation. However, with the exception of Trotter-based methods, which suffer…
In this paper, we introduce a quasi-Newton method optimized for efficiently solving quasi-linear elliptic equations and systems, with a specific focus on GPU-based computation. By approximating the Jacobian matrix with a combination of…
The computational power increases over the past decades havegreatly enhanced the ability to simulate chemical reactions andunderstand ever more complex transformations. Tensor contractions are the fundamental computational building block of…
The MuST package is a computational software designed for ab initio electronic structure calculations for solids. The Locally Self-consistent Multiple Scattering (LSMS) method implemented in MuST allows to perform the electronic structure…
Many-particle continuous-time quantum walks (CTQWs) represent a resource for several tasks in quantum technology, including quantum search algorithms and universal quantum computation. In order to design and implement CTQWs in a realistic…
The state vector-based simulation offers a convenient approach to developing and validating quantum algorithms with noise-free results. However, limited by the absence of cache-aware implementations and unpolished circuit optimizations, the…
Fast execution of complex quantum circuit simulations are crucial for verification of theoretical algorithms paving the way for their successful execution on the quantum hardware. However, the main stream CPU-based platforms for circuit…
In the current era of quantum computing, minimizing noise is essential for reliably executing quantum circuits on hardware. A key factor affecting circuit performance is the mapping of the abstract quantum circuit to the physical layout of…
This paper introduces a parallel implementation in CUDA/C++ of the Gaussian process with a decomposed kernel. This recent formulation, introduced by Joukov and Kuli\'c (2022), is characterized by an approximated -- but much smaller --…
The computation of electron repulsion integrals (ERIs) over Gaussian-type orbitals (GTOs) is a challenging problem in quantum-mechanics-based atomistic simulations. In practical simulations, several trillions of ERIs may have to be computed…
We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets…
FPGA vendors have recently started focusing on OpenCL for FPGAs because of its ability to leverage the parallelism inherent to heterogeneous computing platforms. OpenCL allows programs running on a host computer to launch accelerator…
Quantum circuit simulation is crucial for the development of quantum algorithms, particularly given the high cost and noise limitations of physical quantum hardware. While full-state quantum circuit simulation is commonly employed for…
We present quantum algorithms for solving two problems regarding stochastic processes. The first algorithm prepares the thermal Gibbs state of a quantum system and runs in time almost linear in $\sqrt{N \beta/{\cal Z}}$ and polynomial in…