12 papers
Direct imaging of enantiomer-specific orientation dynamics in unidirectionally rotating chiral molecules
Kenta Mizuse, Ilia Tutunnikov, Long Xu +7
Selectively controlling the dynamics of molecular enantiomers underlies advances across chemistry, biology, and physics, yet direct imaging of enantiomer-specific motion has so far…
Equivalence between exponential concentration in quantum machine learning kernels and barren plateaus in variational algorithms
Pranav Kairon, Jonas Jäger, Jonas Jäger +1
We formalize a rigorous connection between barren plateaus (BP) in variational quantum algorithms and exponential concentration of quantum kernels for machine learning. Our results…
Advantage of discrete variable representation in variational quantum eigensolvers for vibrational energy calculations
K. Asnaashari, D. Bondarenko, R. V. Krems
While quantum computing algorithms have been widely applied for electronic structure calculations, applications to molecular dynamics remain scarce. Complex and varied landscapes o…
Bayesian Optimization in Chemical Compound Sub-Spaces using Low-Dimensional Molecular Descriptors
Yun-Wen Mao, Roman V. Krems
Efficient optimization of molecules with targeted properties remains a significant challenge due to the vast size and discrete nature of chemical compound space. Conventional machi…
Invariance of quantum scattering rate coefficients to anisotropy of atom-molecule interactions
Xuyang Guo, Kirk W. Madison, James L. Booth +1
Quantum scattering calculations for strongly interacting molecular systems are computationally demanding due to the large number of molecular states coupled by the anisotropy of at…
Rigorous quantum calculations for atom-molecule chemical reactions in electric fields: from single to multiple partial wave regimes
Timur V. Tscherbul, Roman V. Krems
We present an efficient method for rigorous quantum calculations of cross sections for atom-molecule reactive scattering in the presence of a dc electric field. The wavefunction of…