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Ida-Marie Høyvik

@idamaho.bsky.social

Associate Professor in Theoretical Chemistry at the Norwegian University of Science and Technology (NTNU)

18 Posts146 Follower76 Folgt
Janus Juul Eriksen@januseriksen.bsky.social · 11mo ago

New preprint online today - spearheaded by my very talented postdoc, Jonas - on a new reusable, open-source software implementation of the second-order trust region algorithm: arxiv.org/abs/2509.13931 Here are some of the reasons why this library may be useful for a great many in our community. 👇

A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method

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...

arxiv.org

Ida-Marie Høyvik@idamaho.bsky.social · 2y ago

When you go to the hospital on January 1st because you got hurt at 3am, people expect a good story…😬 However, I was just the idiot who ran down the stairs without glasses to make sure the crying toddler didn’t wake up the entire family💁🏼‍♀️

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Ida-Marie Høyvik@idamaho.bsky.social · 2y ago

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

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).

pubs.acs.org

Stijn De Baerdemacker@cortogantese.bsky.social · 2y ago

Very happy to have this one in the open doi.org/10.26434/che... We found that mutual information measures are useful to identify spatial correlations in peptide systems, even at the Hartree-Fock or KS-DFT Slater Determinant level. Locality is a thing, as is chemical bonding. (1/2)

Correlation in Dipeptide Systems form Quantum Information Theory Perspectives

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 ...

doi.org

Ida-Marie Høyvik@idamaho.bsky.social · 2y ago

I love reading «old» books!🌟 I found the best description of the laws of thermodynamics, written by Willis Lamb in 1973. They are as follows: “1) You can’t win. 2) You can only break even at a temperatur of absolute zero. 3) Bets at absolute zero are not permitted” #chemsky #compchem