3 papers
physics.chem-ph2025
Surface adsorption at the thermodynamic limit using periodic DLPNO-MP2 theory: A study of CO on MgO at dilute and dense coverages
Andrew Zhu, Poramas Komonvasee, Arman Nejad +1
We apply periodic domain-based local pair natural orbital second-order Møller--Plesset perturbation theory (DLPNO-MP2) to probe the adsorption energy of CO on MgO(001), the consens…
physics.chem-ph2025
DLPNO-MP2 for Periodic Systems using Megacell Embedding
Andrew Zhu, Arman Nejad, Poramas Komonvasee +2
We present a domain-based local pair natural orbital Møller--Plesset second order perturbation theory (DLPNO-MP2) for periodic systems, working within an LCAO formalism within the…
physics.chem-ph2025
DLPNO-MP2 with Periodic Boundary Conditions
Arman Nejad, Andrew Zhu, Kesha Sorathia +1
We present domain-based local pair natural orbital Møller--Plesset second order perturbation theory (DLPNO-MP2) with Born--von K{á}rm{á}n boundary (BvK) conditions. The approach is…