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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
Avik Sarkar1,2, Dean Lee2, Ulf-G Meißner1,3,4
1Institut für Kernphysik, Institute for Advanced Simulation and Jülich Center for Hadron Physics, Forschungszentrum Jülich, D-52425 Jülich, Germany.
Quantum Monte Carlo simulations now efficiently compute eigenvector inner products for different Hamiltonians. This enables new applications like building accurate many-body emulators and designing adiabatic quantum computing Hamiltonians.
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