3 citations · 6 across the 4 of their papers we have counts for
4 papers
Spin-coupled molecular orbitals: chemical intuition meets quantum chemistry
Daniel Marti-Dafcik, Nicholas Lee, Hugh G. A. Burton +1
Molecular orbital theory is powerful both as a conceptual tool for understanding chemical bonding, and as a theoretical framework for ab initio quantum chemistry. Despite its undou…
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…
Exact electronic states with shallow quantum circuits through global optimisation
Hugh G. A. Burton, Daniel Marti-Dafcik, David P. Tew +1
Quantum computers promise to revolutionise electronic simulations by overcoming the exponential scaling of many-electron problems. While electronic wave functions can be represente…