Fast and accurate quantum mechanical modeling of large molecular systems using small basis set Hartree–Fock methods corrected with atom-centered potentials
VK Prasad, A Otero-de-la-Roza… - Journal of Chemical …, 2022 - ACS Publications
There has been significant interest in developing fast and accurate quantum mechanical
methods for modeling large molecular systems. In this work, by utilizing a machine learning …
methods for modeling large molecular systems. In this work, by utilizing a machine learning …
Small-basis set density-functional theory methods corrected with atom-centered potentials
VK Prasad, A Otero-de-la-Roza… - Journal of Chemical …, 2022 - ACS Publications
Density functional theory (DFT) is currently the most popular method for modeling
noncovalent interactions and thermochemistry. The accurate calculation of noncovalent …
noncovalent interactions and thermochemistry. The accurate calculation of noncovalent …
Development of atom-centered potentials for efficient and accurate electronic structure modeling of large molecular systems
VK Prasad - 2021 - open.library.ubc.ca
Accurate quantum mechanical (QM) modeling of large molecular systems is computationally
challenging due to the dramatic increase in the demand for computational resources with …
challenging due to the dramatic increase in the demand for computational resources with …