Related papers: Enhancing PySCF-based Quantum Chemistry Simulation…
The usage of the high-level scripting language Python has enabled new mechanisms for data interrogation, discovery and visualization of scientific data. We present yt, an open source, community-developed astrophysical analysis and…
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…
Quantum phase estimation combined with Hamiltonian simulation is the most promising algorithmic framework to computing ground state energies on quantum computers. Its main computational overhead derives from the Hamiltonian simulation…
The accuracy of phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) can be systematically improved with better trial states. Using multi-Slater determinant trial states, ph-AFQMC has the potential to faithfully treat strongly…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
Commodity video-gaming hardware (consoles, graphics cards, tablets, etc.) performance has been advancing at a rapid pace owing to strong consumer demand and stiff market competition. Gaming hardware devices are currently amongst the most…
Hybrid quantum-high performance computing (Q-HPC) workflows are emerging as a key strategy for running quantum applications at scale in current noisy intermediate-scale quantum (NISQ) devices. These workflows must operate seamlessly across…
The Portable Extensible Toolkit for Scientific Computation (PETSc) library provides scalable solvers for nonlinear time-dependent differential and algebraic equations and for numerical optimization via the Toolkit for Advanced Optimization…
This work studies the porting and optimization of the tensor network simulator QTensor on GPUs, with the ultimate goal of simulating quantum circuits efficiently at scale on large GPU supercomputers. We implement NumPy, PyTorch, and CuPy…
The exponential growth of the power of modern digital computers is based upon the miniaturisation of vast nanoscale arrays of electronic switches, but this will be eventually constrained by fabrication limits and power dissipation. Chemical…
In this paper, the application of quantum computing (QC) in solving gate insulator Poisson equation is studied, through QC simulator and hardware in IBM. Various gate insulator stacks with and without fixed charges are studied. It is found…
This paper introduces open-source computational fluid dynamics software named open computational fluid dynamic code for scientific computation with graphics processing unit (GPU) system (OpenCFD-SCU), developed by the authors for direct…
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…
PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…
Executing large quantum circuits is not feasible using the currently available NISQ (noisy intermediate-scale quantum) devices. The high costs of using real quantum devices make it further challenging to research and develop quantum…
Probabilistic graphical models have emerged as a powerful modeling tool for several real-world scenarios where one needs to reason under uncertainty. A graphical model's partition function is a central quantity of interest, and its…
As modern scientific simulations grow ever more in size and complexity, even their analysis and post-processing becomes increasingly demanding, calling for the use of HPC resources and methods. yt is a parallel, open source post-processing…
Recent increases in supercomputing power, driven by the multi-core revolution and accelerators such as the IBM Cell processor, graphics processing units (GPUs) and Intel's Many Integrated Core (MIC) technology have enabled kinetic…
We introduce qclab++, a light-weight, fully-templated C++ package for GPU-accelerated quantum circuit simulations. The code offers a high degree of portability as it has no external dependencies and the GPU kernels are generated through…
Most experimental sciences now rely on computing, and biological sciences are no exception. As datasets get bigger, so do the computing costs, making proper optimization of the codes used by scientists increasingly important. Many of the…