13 citations · 32 across the 9 of their papers we have counts for
9 papers
Symmetry-adapted generalised normal-ordered coupled-cluster theory for excited states
Nicholas Lee, David P. Tew, Bang C. Huynh
Ground and excited electronic states in highly symmetric systems typically possess high degrees of spatial degeneracy as a consequence of point-group symmetry. However, many curren…
Spin-free Generalised Normal Ordered Coupled Cluster
Nicholas Lee, David P. Tew
We present a spin-free, size-extensive, and size-consistent coupled cluster method based on a generalised normal ordered exponential ansatz. This approach is a natural generalisati…
Non-hermitian Green's function theory with -body interactions: the coupled-cluster similarity transformation
Christopher J. N. Coveney, David P. Tew
We present the diagrammatic theory of the irreducible self-energy and Bethe-Salpeter kernel that naturally arises within the Green's function formalism for a general -body non-h…
Wannier function localisation using Bloch intrinsic atomic orbitals
Andrew Zhu, David P. Tew
We extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to calculate well-localised generalised Wannier functions in crystals using the Pipek--Me…
Spin coupling is all you need: Encoding strong electron correlation in molecules on quantum computers
Daniel Marti-Dafcik, Hugh G. A. Burton, David P. Tew
The performance of quantum algorithms for eigenvalue problems, such as computing Hamiltonian spectra, depends strongly on the overlap of the initial wavefunction and the target eig…
Multi-reference coupled cluster theory using the normal ordered exponential ansatz
Alexander Gunasekera, Nicholas Lee, David P. Tew
Properly spin-adapted coupled-cluster theory for general open-shell configurations remains an active area of research in electronic structure theory. In this contribution we examin…
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…
Diagrammatic theory of the irreducible coupled-cluster self-energy
Christopher J. N. Coveney, David P. Tew
Coupled-cluster and Green's function theories are highly successful in treating many-body electron correlation, and there has been significant interest in identifying and leveragin…
Anharmonic molecular mechanics: Ab initio based Morse parameterisations for the popular MM3 force field
R. J. Shannon, B. Hornung, D. P. Tew +1
Methodologies for creating reactive potential energy surfaces from molecular mechanics force-fields are becoming increasingly popular. To date, molecular mechanics force-fields use…