13 citations · 32 across the 9 of their papers we have counts for
4 papers · 1 filter
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…