5 papers
Quantum simulation of actinide chemistry: towards scalable algorithms on trapped ion quantum computers
Kesha Sorathia, Cono Di Paola, Gabriel Greene-Diniz +9
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many dif…
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…
Which model density is best in pair natural orbital local correlation theory?
Reka A. Horvath, Kesha Sorathia, Isabelle Saint +1
Low-scaling electron correlation theory based on the pair natural orbital approximation, PNO-CCSD(T), has become a powerful computational tool. Motivated by the recent discovery of…
Improved CPS and CBS Extrapolation of PNO-CCSD(T) Energies: The MOBH35 and ISOL24 Data Sets
Kesha Sorathia, Damyan Frantzov, David P. Tew
Computation of heats of reaction of large molecules is now feasible using domain-based PNO-CCSD(T) theory. However, to obtain agreement within 1~kcal/mol of experiment, it is neces…