Classical and quantum trial wave functions in auxiliary-field quantum Monte Carlo applied to oxygen allotropes and a CuBr2 model system
M Amsler, P Deglmann, M Degroote… - The Journal of …, 2023 - pubs.aip.org
In this work, we test a recently developed method to enhance classical auxiliary-field
quantum Monte Carlo (AFQMC) calculations with quantum computers against examples
from chemistry and material science, representative of classes of industry-relevant systems.
As molecular test cases, we calculate the energy curve of H 4 and the relative energies of
ozone and singlet molecular oxygen with respect to triplet molecular oxygen, which is
industrially relevant in organic oxidation reactions. We find that trial wave functions beyond …
quantum Monte Carlo (AFQMC) calculations with quantum computers against examples
from chemistry and material science, representative of classes of industry-relevant systems.
As molecular test cases, we calculate the energy curve of H 4 and the relative energies of
ozone and singlet molecular oxygen with respect to triplet molecular oxygen, which is
industrially relevant in organic oxidation reactions. We find that trial wave functions beyond …
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