Machine-learned potentials enable fast quartic force field generation and VPT2 calculations of vibrational energies for 21-atom aspirin, yielding the first quantum anharmonic results for a molecule of this size.
How to remove the spurious resonances from ring polymer molecular dynamics
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Perspective reviewing TTNS-DMRG methods for computing thousands of vibrational eigenstates in molecules up to 33 dimensions, with emphasis on connections to ML-MCTDH and practical challenges.
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