We present a reusable, open-source software implementation of the second-order trust region algorithm in the new OpenTrustRegion library. We apply the implementation to the general-purpose optimizatio...

Job title: PhD Candidate in quantum chemistry (278574), Employer: NTNU - Norwegian University of Science and Technology, Deadline: Sunday, April 27, 2025

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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).

Understanding the electronic structure of amino acids is crucial for understanding protein structure and function. We interfaced quantum information indices and ab initio quantum chemistry methods to ...