S
Simon D. Smart
Researcher at University of Cambridge
Publications - 11
Citations - 778
Simon D. Smart is an academic researcher from University of Cambridge. The author has contributed to research in topics: Quantum Monte Carlo & Full configuration interaction. The author has an hindex of 10, co-authored 11 publications receiving 618 citations. Previous affiliations of Simon D. Smart include Max Planck Society & European Centre for Medium-Range Weather Forecasts.
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Linear-scaling and parallelisable algorithms for stochastic quantum chemistry
TL;DR: In this article, exact stochastic quantum chemical algorithms to reduce computational scaling and memory overhead requires a contrasting algorithmic philosophy, but one which when implemented efficiently can achieve higher accuracy/cost ratios with small random errors.
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Linear-scaling and parallelizable algorithms for stochastic quantum chemistry
TL;DR: An algorithm used for Full Configuration Interaction Quantum Monte Carlo (FCIQMC), which is implemented and available in MOLPRO and as a standalone code, and is designed for high-level parallelism and linear-scaling with walker number is explored.
Journal ArticleDOI
An excited-state approach within full configuration interaction quantum Monte Carlo.
TL;DR: In this paper, the authors present an approach to calculate excited states with the full configuration interaction quantum Monte Carlo (FCIQMC) method, using a Gram-Schmidt procedure, instantaneously applied to the stochastically evolving distributions of walkers to orthogonalize higher energy states against lower energy ones.
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Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application.
Nick S. Blunt,Simon D. Smart,J. A. F. Kersten,James S. Spencer,George H. Booth,George H. Booth,Ali Alavi,Ali Alavi +7 more
TL;DR: An alternate method for generating the deterministic space without a priori knowledge of the wave function is presented and stochastic efficiencies for a variety of both molecular and lattice systems are presented.
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Full Configuration Interaction Excitations of Ethene and Butadiene: Resolution of an Ancient Question.
TL;DR: The recently developed full configuration interaction quantum Monte Carlo (FCIQMC) method is employed to compute the π → π* vertical excitation energies of ethene and all-trans butadiene, representing a reliable benchmarking reference for future calculations.