Wibe A. de Jong

Orcid: 0000-0002-7114-8315

According to our database1, Wibe A. de Jong authored at least 43 papers between 2000 and 2024.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.



In proceedings 
PhD thesis 


Online presence:

On csauthors.net:


Adaptive variational simulation for open quantum systems.
Quantum, February, 2024

Inverse design of photonic surfaces on Inconel via multi-fidelity machine learning ensemble framework and high throughput femtosecond laser processing.
CoRR, 2024

Towards Quantum Gravity in the Lab on Quantum Processors.
Quantum, October, 2023

Real-Time Krylov Theory for Quantum Computing Algorithms.
Quantum, July, 2023

Efficient Inverse Design Optimization through Multi-fidelity Simulations, Machine Learning, and Search Space Reduction Strategies.
CoRR, 2023

Powerful Quantum Circuit Resizing with Resource Efficient Synthesis.
CoRR, 2023

14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon.
CoRR, 2023

Numerical Circuit Synthesis and Compilation for Multi-State Preparation.
Proceedings of the IEEE International Conference on Quantum Computing and Engineering, 2023

HamLib: A Library of Hamiltonians for Benchmarking Quantum Algorithms and Hardware.
Proceedings of the IEEE International Conference on Quantum Computing and Engineering, 2023

Algebraic Compression of Free Fermionic Quantum Circuits: Particle Creation, Arbitrary Lattices and Controlled Evolution.
Proceedings of the IEEE International Conference on Quantum Computing and Engineering, 2023

An Algebraic Quantum Circuit Compression Algorithm for Hamiltonian Simulation.
SIAM J. Matrix Anal. Appl., 2022

Test Points for Online Monitoring of Quantum Circuits.
ACM J. Emerg. Technol. Comput. Syst., 2022

Accelerating Noisy VQE Optimization with Gaussian Processes.
Proceedings of the IEEE International Conference on Quantum Computing and Engineering, 2022

Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery.
Proceedings of the Tenth International Conference on Learning Representations, 2022

QUEST: systematically approximating Quantum circuits for higher output fidelity.
Proceedings of the ASPLOS '22: 27th ACM International Conference on Architectural Support for Programming Languages and Operating Systems, Lausanne, Switzerland, 28 February 2022, 2022

QuaSiMo: A composable library to program hybrid workflows for quantum simulation.
IET Quantum Commun., December, 2021

Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx.
Parallel Comput., 2021

Robust and Resource-Efficient Quantum Circuit Approximation.
CoRR, 2021

Algebraic Compression of Quantum Circuits for Hamiltonian Evolution.
CoRR, 2021

Detecting Label Noise via Leave-One-Out Cross-Validation.
CoRR, 2021

Composable Programming of Hybrid Workflows for Quantum Simulation.
Proceedings of the 18th IEEE International Conference on Software Architecture Companion, 2021

On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters.
CoRR, 2020

ML4Chem: A Machine Learning Package for Chemistry and Materials Science.
CoRR, 2020

Classical Optimizers for Noisy Intermediate-Scale Quantum Devices.
Proceedings of the IEEE International Conference on Quantum Computing and Engineering, 2020

Developing a Computational Chemistry Framework for the Exascale Era.
Comput. Sci. Eng., 2019

Prediction of Atomization Energy Using Graph Kernel and Active Learning.
CoRR, 2018

Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application.
J. Cheminformatics, 2017

Performance Evaluation of NWChem Ab-Initio Molecular Dynamics (AIMD) Simulations on the Intel® Xeon Phi™ Processor.
Proceedings of the High Performance Computing, 2017

Towards Highly scalable Ab Initio Molecular Dynamics (AIMD) Simulations on the Intel Knights Landing Manycore Processor.
Proceedings of the 2017 IEEE International Parallel and Distributed Processing Symposium, 2017

Towards a better understanding of on and off target effects of the lymphocyte-specific kinase LCK for the development of novel and safer pharmaceuticals.
Proceedings of the International Conference on Computational Science, 2017

Bridging experiment and theory: a template for unifying NMR data and electronic structure calculations.
J. Cheminformatics, 2016

A Hartree-Fock Application Using UPC++ and the New DArray Library.
Proceedings of the 2016 IEEE International Parallel and Distributed Processing Symposium, 2016

Exploiting variability for energy optimization of parallel programs.
Proceedings of the Eleventh European Conference on Computer Systems, 2016

Thread-level parallelization and optimization of NWChem for the Intel MIC architecture.
Proceedings of the Sixth International Workshop on Programming Models and Applications for Multicores and Manycores, 2015

Barrier elision for production parallel programs.
Proceedings of the 20th ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming, 2015

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory.
Comput. Phys. Commun., 2014

From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language.
J. Cheminformatics, 2013

Performance Tuning of Fock Matrix and Two-Electron Integral Calculations for NWChem on Leading HPC Platforms.
Proceedings of the High Performance Computing Systems. Performance Modeling, Benchmarking and Simulation, 2013


NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations.
Comput. Phys. Commun., 2010

Fault-tolerant communication runtime support for data-centric programming models.
Proceedings of the 2010 International Conference on High Performance Computing, 2010

Liquid water: obtaining the right answer for the right reasons.
Proceedings of the ACM/IEEE Conference on High Performance Computing, 2009

Parallelization of four-component calculations. I. Integral generation, SCF, and four-index transformation in the Dirac-Fock package MOLFDIR.
J. Comput. Chem., 2000