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The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum…
One of the main challenge for an efficient implementation of quantum information technologies is how to counteract quantum noise. Quantum error correcting codes are therefore of primary interest for the evolution towards quantum computing…
The inherently high computational cost of iterative self-consistent-field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF…
We explore an optimal partition problem on surfaces using a computational approach. The problem is to minimise the sum of the first Dirichlet Laplace--Beltrami operator eigenvalues over a given number of partitions of a surface. We consider…
Computing reaction rates in biomolecular systems is a common goal of molecular dynamics simulations. The reactions considered often involve conformational changes in the molecule, either changes in the structure of a protein or the relative…
Reaction rates of chemical reactions under nonequilibrium conditions can be determined through the construction of the normally hyperbolic invariant manifold (NHIM) [and moving dividing surface (DS)] associated with the transition state…
We report the results of quantum scattering calculations for the O($^3$P)+H$_2$ reaction for a range of collision energies from 0.4 to 4.4 eV, important for astrophysical and atmospheric processes. The total and state-to-state reactive…
It is shown how to formulate the ubiquitous quantum chemistry problem of calculating the thermal rate constant on a quantum computer. The resulting exact algorithm scales exponentially faster with the dimensionality of the system than all…
Grain surface chemistry and its treatment in gas-grain chemical models is an area of large uncertainty. Whilst laboratory experiments are making progress, there is still much that is unknown about grain surface chemistry. Further, the…
Quantum computing (QC) is at the cusp of a revolution. Machines with 100 quantum bits (qubits) are anticipated to be operational by 2020 [googlemachine,gambetta2015building], and several-hundred-qubit machines are around the corner.…
Quantum computing (QC) offers a new computing paradigm that has the potential to provide significant speedups over classical computing. Each additional qubit doubles the size of the computational state space available to a quantum…
The identification of trajectories that contribute to the reaction rate is the crucial dynamical ingredient in any classical chemical reactivity calculation. This problem often requires a full scale numerical simulation of the dynamics, in…
The main objective of this paper is to improve the communication costs in distributed quantum circuits. To this end, we present a method for generating distributed quantum circuits from monolithic quantum circuits in such a way that…
Designing quantum error correcting codes that promise a high error threshold, low resource overhead and efficient decoding algorithms is crucial to achieve large-scale fault-tolerant quantum computation. The concatenated quantum Hamming…
We present a quantum algorithm to prepare the thermal Gibbs state of interacting quantum systems. This algorithm sets a universal upper bound D^alpha on the thermalization time of a quantum system, where D is the system's Hilbert space…
A limited number of qubits, high error rates, and limited qubit connectivity are major challenges for effective near-term quantum computations. Quantum circuit partitioning divides a quantum computation into a set of computations that…
New quantum scattering calculations for rotational deexcitation transitions of CO induced by H collisions using two CO-H potential energy surfaces (PESs) from Shepler et al. (2007) are reported. State-to-state rate coefficients are computed…
Reaction rates are a complicated function of molecular interactions, which can be selected from vast chemical design spaces. Seeking the design that optimizes a rate is a particularly challenging problem since the rate calculation for any…
In probability theory, the partition function is a factor used to reduce any probability function to a density function with total probability of one. Among other statistical models used to represent joint distribution, Markov random fields…
Inverse Participation Ratios (IPRs) and the related Participation Entropies quantify the spread of a quantum state over a selected basis of the Hilbert space, offering insights into the equilibrium and non-equilibrium properties of the…