Ida-Marie Høyvik (@idamaho.bsky.social)

On my way home after a fantastic Löwdin Symposium in Uppsala🌟 Great people and fantastic science🤩 I’m probably late to the party, but I’m really excited to see the phase-space electronic Hamiltonian work by Subotnik&co 💎 pubs.acs.org/doi/abs/10.1... #compchem

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A Phase-Space Electronic Hamiltonian For Vibrational Circular Dichroism We show empirically that a phase-space non-Born–Oppenheimer electronic Hamiltonian approach to quantum chemistry (where the electronic Hamiltonian is parametrized by both nuclear position and momentum, ĤPS(R,P)) is both a practical and accurate means to recover vibrational circular dichroism spectra. We further hypothesize that such a phase-space approach may lead to very new dynamical physics beyond spectroscopic circular dichroism, with potential implications for understanding chiral induced spin selectivity (CISS), noting that classical phase-space approaches conserve the total nuclear plus electronic momentum, whereas classical Born–Oppenheimer approaches do not (they conserve only the nuclear momentum). https://pubs.acs.org/doi/abs/10.1021/acs.jctc.4c00662