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Simulated Quantum Computation of Molecular Energies
Calculations of the water and lithium hydride molecular ground-state energies have been carried out on a quantum computer simulator using a recursive phase-estimation algorithm and mapping of the molecular wave function to the quantum bits are described.
Environment-assisted quantum transport
Transport phenomena at the nanoscale are of interest due to the presence of both quantum and classical behavior. In this work, we demonstrate that quantum transport efficiency can be enhanced by a…
Environment-assisted quantum walks in photosynthetic energy transfer.
- M. Mohseni, P. Rebentrost, S. Lloyd, A. Aspuru‐Guzik
- PhysicsThe Journal of chemical physics
- 18 May 2008
A theoretical framework for studying the role of quantum interference effects in energy transfer dynamics of molecular arrays interacting with a thermal bath within the Lindblad formalism is developed and an effective interplay between the free Hamiltonian evolution and the thermal fluctuations in the environment is demonstrated.
A variational eigenvalue solver on a quantum processor
Alberto Peruzzo, ∗ Jarrod McClean, ∗ Peter Shadbolt, Man-Hong Yung, 3 Xiao-Qi Zhou, Peter J. Love, Alán Aspuru-Guzik, and Jeremy L. O’Brien Centre for Quantum Photonics, H.H.Wills Physics Laboratory…
Boson Sampling for Molecular Vibronic Spectra
we show that a boson sampling device with a modied input state can be used to generate molecular vibronic spectra, including complicated eects such as Duschinsky rotations.
Role of quantum coherence and environmental fluctuations in chromophoric energy transport.
This work quantifies the biological importance of fundamental physical processes, such as the excitonic Hamiltonian evolution and phonon-induced decoherence, by their contribution to the efficiency of the primary photosynthetic event.
Polynomial-time quantum algorithm for the simulation of chemical dynamics
- I. Kassal, S. Jordan, P. Love, M. Mohseni, A. Aspuru‐Guzik
- PhysicsProceedings of the National Academy of Sciences
- 18 January 2008
This paper uses the split-operator approach and explicitly simulates all electron-nuclear and interelectronic interactions in quadratic time, and shows how to efficiently obtain chemically relevant observables, such as state-to-state transition probabilities and thermal reaction rates.
Discrete Single-Photon Quantum Walks With Tunable Decoherence
- M. Broome, A. Fedrizzi, B. Lanyon, I. Kassal, A. Aspuru‐Guzik, Andrew G. White
- 24 October 2010
We present an intrinsically stable, deterministic implementation of discrete quantum walks with single photons in space. We measure walks with up to 6 steps and explore the quantum-to-classical…
Generative Adversarial Networks for Crystal Structure Prediction
- Sungwon Kim, Juhwan Noh, Geun Ho Gu, A. Aspuru‐Guzik, Yousung Jung
- Materials ScienceACS central science
- 3 April 2020
These findings suggest that the generative model can be an effective way to explore hidden portions of the chemical space, an area that is usually unreachable when conventional substitution-based discovery is employed.
Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins.
- Suryanarayanan Chandrasekaran, Mortaza Aghtar, Stéphanie Valleau, A. Aspuru‐Guzik, U. Kleinekathöfer
- Chemistry, PhysicsThe journal of physical chemistry. B
- 23 July 2015
A comparative study between the simulations using the CHARMM and AMBER force field and the Zerner intermediate neglect of differential orbital (ZINDO)/S and time-dependent density functional theory (TDDFT) quantum chemistry methods to understand the reasons for differences in the predicted excitation energies.