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- Alan J Robinson, Catherine Overy, Edmund R S Kunji
- Proceedings of the National Academy of Sciences…
- 2008

The structures of mitochondrial transporters and uncoupling proteins are 3-fold pseudosymmetrical, but their substrates and coupling ions are not. Thus, deviations from symmetry are to be expected in the substrate and ion-binding sites in the central aqueous cavity. By analyzing the 3-fold pseudosymmetrical repeats from which their sequences are made,… (More)

- Catherine Overy, George H Booth, N S Blunt, James J Shepherd, Deidre Cleland, Ali Alavi
- The Journal of chemical physics
- 2014

Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within… (More)

- Robert E Thomas, Daniel Opalka, Catherine Overy, Peter J Knowles, Ali Alavi, George H Booth
- The Journal of chemical physics
- 2015

Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in imaginary time independently from the first and which entails only modest additional computational overheads. The… (More)

- Deidre Cleland, George H Booth, Catherine Overy, Ali Alavi
- Journal of chemical theory and computation
- 2012

The initiator full configuration interaction quantum Monte Carlo (i-FCIQMC) method has recently been developed as a highly accurate stochastic electronic structure technique. It has been shown to calculate the exact basis-set ground state energy of small molecules, to within modest stochastic error bars, using tractable computational cost. Here, we use this… (More)

- Robert E Thomas, Catherine Overy, George H Booth, Ali Alavi
- Journal of chemical theory and computation
- 2014

The initiator full configuration interaction quantum Monte Carlo method (i-FCIQMC) is applied to the binding curve of N2 in Slater-determinant Hilbert spaces formed of both canonical restricted Hartree-Fock (RHF) and symmetry-broken unrestricted Hartree-Fock (UHF) orbitals. By explicit calculation, we demonstrate that the technique yields the same total… (More)

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