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Technical University of Denmark
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Exact Hamiltonian transformations can halve the computational cost of operator selection in fermionic ADAPT-VQE, making it nearly as efficient as gradient-based methods.
Origin independence, a critical requirement for accurate hyper-Rayleigh scattering optical activity spectroscopy calculations, can be achieved using a velocity formulation, even with approximate wavefunctions.
Unveiling the NEXAFS spectrum of the propargyl radical provides crucial insights into its electronic structure and fragmentation pathways, key to understanding the formation of polycyclic aromatic hydrocarbons in combustion and astrochemistry.
