Related papers: Large scale quantum chemistry with Tensor Processi…

Training and deploying deep learning models in real-world applications require processing large amounts of data. This is a challenging task when the amount of data grows to a hundred terabytes, or even, petabyte-scale. We introduce a hybrid…

An extension of the Variational Quantum Eigensolver (VQE) method is presented where a quantum computer generates an accurate exchange-correlation potential for a Density Functional Theory (DFT) simulation on classical hardware. The method…

Real-time time-dependent density functional theory (rt-TDDFT) with hybrid exchange-correlation functional has wide-ranging applications in chemistry and material science simulations. However, it can be thousands of times more expensive than…

We present direct astrophysical N-body simulations with up to a few million bodies using our parallel MPI/CUDA code on large GPU clusters in China, Ukraine and Germany, with different kinds of GPU hardware. These clusters are directly…

Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…

Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 30,000 papers used DFT to make useful predictions or give…

While quantum computers have shown significant promise for electronic structure calculations, their potential to accelerate density functional theory (DFT) calculations remains unclear. In this work, we present a qubit-efficient encoding…

This work demonstrates a systematic implementation of hybrid quantum-classical computational methods for investigating corrosion inhibition mechanisms on aluminum surfaces. We present an integrated workflow combining density functional…

Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) to obtain quantitative quantum-chemistry results on molecules that…

The effective deployment and application of advanced methodologies for quantum chemistry is inherently linked to the optimal usage of emerging and highly diversified computational resources. This paper examines the synergistic utilization…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…

The interplay of quantum and classical simulation and the delicate divide between them is in the focus of massively parallelized tensor network state (TNS) algorithms designed for high performance computing (HPC). In this contribution, we…

Designing large-scale geological carbon capture and storage projects and ensuring safe long-term CO2 containment - as a climate change mitigation strategy - requires fast and accurate numerical simulations. These simulations involve solving…

Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can…

With tens of petaflops supercomputers already in operation and exaflops machines expected to appear within the next 10 years, efficient parallel computational methods are required to take advantage of such extreme-scale machines. In this…

Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…

Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…

The localized surface-plasmon resonances (LSPRs) of coinage-metal clusters and nanoparticles provide the basis for a great number of applications, the conception and necessary optimization of which require precise theoretical description…

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:…