213 citations · 784 across the 17 of their papers we have counts for
17 papers
Continuous-Wave Cavity Ring-Down for High-Sensitivity Polarimetry and Magnetometry Measurements
Dang Bao An Tran, Evan Edwards, David Tew +2
We report the development of a novel variant of cavity ring-down polarimetry using a continuous-wave laser operating at 532 nm for highly precise chiroptical activity and magnetome…
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…
A regularized second-order correlation method from Green's function theory
Christopher J. N. Coveney, David P. Tew
We present a scalable single-particle framework to treat electronic correlation in molecules and materials motivated by Green's function theory. We derive a size-extensive Brilloui…
Probing computational methodologies in predicting mid-infrared spectra for large polycyclic aromatic hydrocarbons
Boutheïna Kerkeni, Ismael García-Bernete, Dimitra Rigopoulou +3
We extend the prediction of vibrational spectra to large sized polycyclic aromatic hydrocarbon (PAH) molecules comprising up to \sim 1500 carbon atoms by evaluating the efficiency…
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…