32 citations · 32 across the 5 of their papers we have counts for
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The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
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…
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…
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…
Fast quasi-centroid molecular dynamics
Theo Fletcher, Andrew Zhu, Joseph E. Lawrence +1
We describe a fast implementation of the quasi-centroid molecular dynamics (QCMD) method in which the quasi-centroid potential of mean force is approximated as a separable correcti…