Related papers: Advancing Quantum Many-Body GW Calculations on Exa…
Computing dynamical distributions in quantum many-body systems represents one of the paradigmatic open problems in theoretical condensed matter physics. Despite the existence of different techniques both in real-time and frequency space,…
Digital quantum simulation uses the capabilities of quantum computers to determine the dynamics of quantum systems, which are beyond the computability of modern classical computers. A notoriously challenging task in this field is the…
GW approximation is one of the most popular parameter-free many-body methods that goes beyond the limitations of the standard density functional theory (DFT) to determine the excitation spectra for moderately correlated materials and in…
We propose an end-to-end integrated strategy to produce highly accurate quantum chemistry (QC) synthetic datasets (energies and forces) aimed at deriving Foundation Machine Learning models for molecular simulation. Starting from Density…
Computing the ground state of interacting quantum matter is a long-standing challenge, especially for complex two-dimensional systems. Recent developments have highlighted the potential of neural quantum states to solve the quantum…
Solving large-scale linear systems problems is a cornerstone in scientific and industrial computing. Classical iterative solvers face increasing difficulty as the number of unknowns becomes large, while fully quantum linear solvers require…
Auger electron spectroscopy, a way of characterizing electronic structure through core-level decay processes, is widely used in materials characterization; however direct calculation from molecular geometry requires accurate treatment of…
With unprecedented increases in traffic load in today's wireless networks, design challenges shift from the wireless network itself to the computational support behind the wireless network. In this vein, there is new interest in…
We digitally simulate quantum many-body dynamics in emergent curved backgrounds using 80 superconducting qubits on IBM Heron processors. By engineering spatially varying couplings in the spin-$\frac12$ XXZ chain, consistent with the…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
We describe how quantum Monte Carlo calculations using the CASINO software can be accelerated using graphics processing units (GPUs) and OpenACC. In particular we consider offloading Ewald summation, the evaluation of long-range two-body…
Symmetry is fundamental in the description and simulation of quantum systems. Leveraging symmetries in classical simulations of many-body quantum systems can results in significant overhead due to the exponentially growing size of some…
Kinetic plasma simulations solve the Vlasov-Poisson or Vlasov-Maxwell equations to evolve scalar-variable distribution functions in position-velocity phase space and vector-variable electromagnetic fields in physical space. The…
We present a new computational framework combining coarse-graining techniques with bootstrap methods to study quantum many-body systems. The method efficiently computes rigorous upper and lower bounds on both zero- and finite-temperature…
The major advances in quantum computing over the last few decades have sparked great interest in applying it to solve the most challenging computational problems in a wide variety of areas. One of the most pronounced domains here are…
Open quantum many-body systems are of both fundamental and applicational interest. However, it remains an open challenge to simulate and solve such systems, both with state-of-the-art classical methods and with quantum-simulation protocols.…
Quantum computing technologies are making steady progress. This has opened new opportunities for tackling problems whose complexity prevents their description on classical computers. A prototypical example of these complex problems are…
The architecture of Exascale computing facilities, which involves millions of heterogeneous processing units, will deeply impact on scientific applications. Future astrophysical HPC applications must be designed to make such computing…
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…
We study large-scale applications using a GPU-accelerated version of the massively parallel J\"ulich universal quantum computer simulator (JUQCS--G). First, we benchmark JUWELS Booster, a GPU cluster with 3744 NVIDIA A100 Tensor Core GPUs.…