Search Results - "Tew, D. P"

Experimental Bayesian Quantum Phase Estimation on a Silicon Photonic Chip by Paesani, S., Gentile, A. A., Santagati, R., Wang, J., Wiebe, N., Tew, D. P., O’Brien, J. L., Thompson, M. G.

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Anharmonic Molecular Mechanics: Ab Initio Based Morse Parametrizations for the Popular MM3 Force Field by Shannon, R. J, Hornung, B, Tew, D. P, Glowacki, D. R

“…Methodologies for creating reactive potential energy surfaces from molecular mechanics force-fields are becoming increasingly popular. To date, molecular…”
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Experimental Bayesian Quantum Phase Estimation on a Silicon Photonic Chip by Paesani, S, Gentile, A A, Santagati, R, Wang, J, Wiebe, N, Tew, D P, O'Brien, J L, Thompson, M G

“…Quantum phase estimation is a fundamental subroutine in many quantum algorithms, including Shor's factorization algorithm and quantum simulation. However, so…”
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Probing computational methodologies in predicting mid-infrared spectra for large polycyclic aromatic hydrocarbons by Kerkeni, B, García-Bernete, I, Rigopoulou, D, Tew, D P, Roche, P F, Clary, D C

“…ABSTRACT We extend the prediction of vibrational spectra to large sized polycyclic aromatic hydrocarbon (PAH) molecules comprising up to ∼1500 carbon atoms by…”
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The internal coordinate path Hamiltonian; application to methanol and malonaldehyde by TEW, DAVID P., HANDY, NICHOLAS C., CARTER, STUART, IRLE, STEPHAN, BOWMAN, JOEL

“…The internal coordinate path Hamiltonian is introduced for the study of the vibrations of molecules which have one large amplitude motion. The Hamiltonian is…”
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Anharmonic molecular mechanics: Ab initio based Morse parameterisations for the popular MM3 force field by Shannon, R. J, Hornung, B, Tew, D. P, Glowacki, D. R

“…J. Phys. Chem. A 2019, 123, 13, 2991-2999 Methodologies for creating reactive potential energy surfaces from molecular mechanics force-fields are becoming…”
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Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory by Klopper, Wim, Ruscic, Branko, Tew, David P., Bischoff, Florian A., Wolfsegger, Sandra

“…The atomization energies of the 105 molecules in the test set of Bakowies [D. Bakowies, J. Chem. Phys. 127 (2007) 084105] have been computed with an estimated…”
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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) by Yanai, Takeshi, Tew, David P, Handy, Nicholas C

“…A new hybrid exchange–correlation functional named CAM-B3LYP is proposed. It combines the hybrid qualities of B3LYP and the long-range correction presented by…”
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The vibrations and tunnelling of malonaldehyde on a Møller-Plesset surface by Tew, David P., Handy, Nicholas C., Carter, Stuart

“…The vibrations and tunnelling motion of malonaldehyde have been studied in their full dimensionality using an internal coordinate path Hamiltonian. In this…”
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Witnessing eigenstates for quantum simulation of Hamiltonian spectra by Santagati, R, Wang, J, Gentile, A A, Paesani, S, Wiebe, N, McClean, J R, Short, S R Morley, Shadbolt, P J, Bonneau, D, Silverstone, J W, Tew, D P, Zhou, X, OBrien, J L, Thompson, M G

“…Science Advances 26 Jan 2018: Vol. 4, no. 1, eaap9646 The efficient calculation of Hamiltonian spectra, a problem often intractable on classical machines, can…”
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Witness Assisted Eigenspectra Solver on a Silicon Quantum Photonic Simulator by Gentile, A.A., Santagati, R., Wang, J., Paesani, S., Wiebe, N., McClean, J., Bonneau, D., Silverstone, J.W., Morley-Short, S., Shadbolt, P.J., Tew, D.P., Zhou, X., O'Brien, J.L., Thompson, M. G.

“…We demonstrate a new protocol capable of finding ground and excited states of physical Hamiltonians via an eigenstate witness. The experimental test employs a…”
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Anharmonic frequencies and Berry pseudorotation motion in PF5 by CALIGIANA, Andrea, AQUILANTI, Vincenzo, BURCL, Rudolf, HANDY, Nicholas C, TEW, David P

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The vibrations of glyoxal, studied by 'Multimode', with a large amplitude motion, using an ab initio potential surface by TEW, DAVID P., HANDY, NICHOLAS C., CARTER, STUART

“…The procedure 'Multimode' was introduced by Carter and Bowman [1998, J. chem. Phys., 108, 43971, to calculate the vibrations of polyatomic molecules using…”
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