43 citations · 109 across the 9 of their papers we have counts for
9 papers
Moments-based quantum computation of the electric dipole moment of molecular systems
Michael A. Jones, Harish J. Vallury, Manolo C. Per +2
With rapid progress being made in the development of platforms for quantum computation, there has been considerable interest in whether present-day and near-term devices can be use…
Chemically-Accurate Prediction of the Ionisation Potential of Helium Using a Quantum Processor
Manolo C. Per, Nathan Rhodes, Maiyuren Srikumar +1
Quantum computers have the potential to revolutionise our understanding of the microscopic behaviour of materials and chemical processes by enabling high-accuracy electronic struct…
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani +30
Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely-trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and mole…
Reducing the time-step errors in diffusion Monte Carlo
Tyler A. Anderson, Manolo C. Per, C. J. Umrigar
We modify the reweighting factor of the projector used in diffusion Monte Carlo to reduce the time-step error of the total energy. Further, we present a reweighting scheme that has…
Ab initio calculation of energy levels for phosphorus donors in silicon
J. S. Smith, A. Budi, M. C. Per +5
The s manifold energy levels for phosphorus donors in silicon are important input parameters for the design and modelling of electronic devices on the nanoscale. In this paper we c…
Delocalised oxygen as the origin of two-level defects in Josephson junctions
Timothy C. DuBois, Manolo C. Per, Salvy P. Russo +1
One of the key problems facing superconducting qubits and other Josephson junction devices is the decohering effects of bi-stable material defects. Although a variety of phenomenol…
Thermodynamic stability of neutral Xe defects in diamond
D. W. Drumm, M. C. Per, S. P. Russo +1
Optically active defect centers in diamond are of considerable interest, and ab initio calculations have provided valuable insight into the physics of these systems. Candidate stru…
Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon
Daniel W. Drumm, Akin Budi, Manolo C. Per +2
The differences in energy between electronic bands due to valley splitting are of paramount importance in interpreting transport spectroscopy experiments on state-of-the-art quantu…
Evaluation of the Permutational Structure of the Canonical Ensemble Partition Function
Ryan Springall, Manolo Per, Ian K. Snook
Proposed is an alternative method for permutational sampling in quantum gases using the path integral formulation of statistical mechanics. It is shown that in principle we are abl…