4 papers
A Grid-Based Quantum Algorithm for the Time-Dependent Simulation of Infrared Spectra
Xiaoning Feng, Arman Nejad, David P. Tew
We develop a time-dependent, grid-based framework for simulating infrared spectra that is specifically designed for quantum computers. The proposed circuit employs a probabilistic…
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 consen…
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…