We are happy to share that our Perspective article, “The constrained nuclear–electronic orbital (CNEO) framework for nuclear quantum effects in quantum chemistry and molecular simulations,” has been published in APL Computational Physics.
This Perspective reviews the past seven years of development of the CNEO framework, from its theoretical foundation to recent advances in CNEO-DFT, CNEO-MD, reaction dynamics, excited states, nonadiabatic dynamics, QM/MM simulations, and periodic calculations. It provides an efficient and intuitive way to incorporate nuclear quantum effects into quantum chemistry and molecular simulations, especially for hydrogen-related problems where quantum nuclear motion plays an essential role.
This Perspective also reflects the many contributions from our group members over the years, whose work has helped turn CNEO from a theoretical idea into a growing framework for practical molecular simulations.
We hope this Perspective will serve as a useful introduction and roadmap for researchers interested in using multicomponent quantum chemistry to study nuclear quantum effects, hydrogen transfer, isotope effects, and ab initio simulation methods.
Please read the full article here: “The constrained nuclear–electronic orbital (CNEO) framework for nuclear quantum effects in quantum chemistry and molecular simulations,” APL Computational Physics 2, 020902 (2026).