Today marks the official issue publication of two additional landmark papers from our group in Journal of Chemical Theory and Computation.
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Constrained Nuclear-Electronic Orbital Theory for Quantum Computation — led by Hirschfelder postdoc Tanner Culpitt (first and corresponding author), this work developed correlated CNEO wave function methods with quantum algorithms (CNEO-FCI and CNEO-UCCSD/VQE) and demonstrates great agreement on H₂/HD/D₂ structures, vibrational frequencies, and correlation energies.
DOI: https://pubs.acs.org/doi/10.1021/acs.jctc.5c00815
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Periodic CNEO-DFT for Nuclear Quantum Effects: Hydrogen Adsorption on Pt(111) — led by postdoc Zehua Chen (first and corresponding author), this paper implements periodic CNEO-DFT (in CP2K/GAPW) energy calculation along with analytic gradients. We revealed zero-point and shallow-tunneling effects that shift preferred adsorption sites and enhance mobility on Pt(111).
DOI: https://pubs.acs.org/doi/10.1021/acs.jctc.5c00837
Huge congratulations to Tanner and Zehua for spearheading these studies. Both papers appear in JCTC Vol. 21, Issue 16.