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most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations

Showing 2023Show all

7 papers · 1 filter

quant-ph2023★ 13 cited

An Optimization Case Study for solving a Transport Robot Scheduling Problem on Quantum-Hybrid and Quantum-Inspired Hardware

Dominik Leib, Tobias Seidel, Sven Jäger +5

We present a comprehensive case study comparing the performance of D-Waves' quantum-classical hybrid framework, Fujitsu's quantum-inspired digital annealer, and Gurobi's state-of-t…

cond-mat.soft2023★ 12 cited

Large strain micromechanics of thermoplastic elastomers with random microstructures

Hansohl Cho, Jaehee Lee, Jehoon Moon +4

Thermoplastic polyurethanes (TPU) are block copolymeric materials composed of plastomeric "hard" and elastomeric "soft" domains, by which they exhibit highly resilient yet dissipat…

cs.LG2023★ 2 cited

Scaling up machine learning-based chemical plant simulation: A method for fine-tuning a model to induce stable fixed points

Malte Esders, Gimmy Alex Fernandez Ramirez, Michael Gastegger +1

Idealized first-principles models of chemical plants can be inaccurate. An alternative is to fit a Machine Learning (ML) model directly to plant sensor data. We use a structured ap…

cs.DB2023★ 13 cited

The Graph Database Interface: Scaling Online Transactional and Analytical Graph Workloads to Hundreds of Thousands of Cores

Maciej Besta, Robert Gerstenberger, Marc Fischer +9

Graph databases (GDBs) are crucial in academic and industry applications. The key challenges in developing GDBs are achieving high performance, scalability, programmability, and po…

quant-ph2023★ 127 cited

Drug design on quantum computers

Raffaele Santagati, Alan Aspuru-Guzik, Ryan Babbush +12

Quantum computers promise to impact industrial applications, for which quantum chemical calculations are required, by virtue of their high accuracy. This perspective explores the c…

quant-ph2023★ 28 cited

A performance characterization of quantum generative models

Carlos A. Riofrío, Oliver Mitevski, Caitlin Jones +6

Quantum generative modeling is a growing area of interest for industry-relevant applications. With the field still in its infancy, there are many competing techniques. This work is…