32 citations · 32 across the 5 of their papers we have counts for
6 papers
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…
Wannier function localisation using Bloch intrinsic atomic orbitals
Andrew Zhu, David P. Tew
We extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to calculate well-localised generalised Wannier functions in crystals using the Pipek--Me…
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…