32 citations · 49 across the 5 of their papers we have counts for
6 papers · 1 filter
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…
Similarity transformation of the electronic Schrödinger equation via Jastrow factorisation
Aron J. Cohen, Hongjun Luo, Kai Guther +3
By expressing the electronic wavefunction in an explicitly-correlated (Jastrow-factorised) form, a similarity-transformed effective Hamiltonian can be derived. The effective Hamilt…
Efficient and accurate description of adsorption in zeolites
Jiří Klimeš, David P. Tew
Accurate theoretical methods are needed to correctly describe adsorption on solid surfaces or in porous materials. The random phase approximation with singles corrections scheme (R…
Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies
Manoj K. Kesharwani, Nitai Sylvetsky, Andreas Köhn +2
While the title question is a clear 'yes' from purely theoretical arguments, the case is less clear for practical calculations with finite (one-particle) basis sets. To shed furthe…
Ab initio instanton rate theory made efficient using Gaussian process regression
Gabriel Laude, Danilo Calderini, David P. Tew +1
Ab initio instanton rate theory is a computational method for rigorously including tunnelling effects into calculations of chemical reaction rates based on a potential-energy surfa…