51 citations · 657 across the 43 of their papers we have counts for
7 papers · 1 filter
Optimised Baranyai partitioning of the second quantised Hamiltonian
Bence Csakany, Alex J. W. Thom
Simultaneous measurement of multiple Pauli strings (tensor products of Pauli matrices) is the basis for efficient measurement of observables on quantum computers by partitioning th…
Corrected Density Functional Theory and the Random Phase Approximation: Improved Accuracy at Little Extra Cost
Daniel Graf, Alex J. W. Thom
We recently introduced an efficient methodology to perform density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) calculations and an extension to it we called "corr…
Folded Spectrum VQE : A quantum computing method for the calculation of molecular excited states
Lila Cadi Tazi, Alex J. W. Thom
The recent developments of quantum computing present potential novel pathways for quantum chemistry, as the increased computational power of quantum computers could be harnessed to…
A simple and efficient route towards improved energetics within the framework of density-corrected density functional theory
Daniel Graf, Alex J. W. Thom
The crucial step in density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calcula…
A hybrid stochastic configuration interaction-coupled cluster approach for multireference systems
Maria-Andreea Filip, Alex J. W. Thom
The development of multireference coupled cluster (MRCC) techniques has remained an open area of study in electronic structure theory for decades due to the inherent complexity of…
Global descriptors of a water molecule for machine learning of potential energy surfaces
Fabio E. A. Albertani, Alex J. W. Thom
Machine learning of multi-dimensional potential energy surfaces, from purely ab initio datasets, has seen substantial progress in the past years. Gaussian processes, a popular regr…