Elements: Cyberinfrastructure for incorporating nuclear quantum effects in ab initio molecular simulations through constrained nuclear-electronic orbital density functional theory

Nuclear quantum effects significantly impact the static and dynamic properties of many chemical, biological, and materials systems. Accurately and efficiently incorporating nuclear quantum effects in quantum chemistry calculations and molecular dynamics simulations is a crucial challenge in the field, especially for systems with light nuclei like hydrogen.

The constrained nuclear-electronic orbital density functional theory (CNEO-DFT) and its molecular dynamics extension (CNEO-MD), developed by the Yang group, provide high accuracy and efficiency in describing these effects. The growing interest in utilizing these methods for various investigations necessitates the development of robust, reliable, and sustainable cyberinfrastructure products.

The project aims to develop cyberinfrastructure products that integrate constrained nuclear-electronic orbital functionalities into widely used software packages. This open-source cyberinfrastructure ensures wide accessibility for the quantum chemistry and molecular dynamics communities and fosters future research in theoretical and computational chemistry.

Additionally, it has broader impacts on drug discovery and education in physical and theoretical chemistry. The project aligns with NSF’s mission to advance scientific progress and has the potential to significantly impact multiple research fields by providing a powerful computational tool for accurate simulations of systems with significant nuclear quantum effects.

The technical scope involves integrating CNEO-DFT and CNEO-MD functionalities into existing open-source community-based packages. Specifically, these functionalities will be implemented as modular extensions in PySCF, in NWChem for practical and large-scale simulations, in codes interfacing PySCF extensions with GROMACS for hybrid quantum mechanics/molecular mechanics (QM/MM) calculations, and in CP2K for condensed-phase simulations.

Each developed element primarily targets a community that includes quantum chemistry method developers, computational and experimental researchers in gas-phase chemistry, computational biochemists, and chemists as well as materials scientists in the condensed-phase community. This award by the NSF Office of Advanced Cyberinfrastructure is jointly supported by the Division of Chemistry.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.