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Updated: Oct 14, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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Inq, a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional Theory

Xavier Andrade1, Chaitanya Das Pemmaraju2, Alexey Kartsev2

  • 1Quantum Simulations Group, Lawrence Livermore National Laboratory, Livermore, California 94551, United States.

Journal of Chemical Theory and Computation
|November 2, 2021
PubMed

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