Literature DB >> 24062428

Feynman's clock, a new variational principle, and parallel-in-time quantum dynamics.

Jarrod R McClean1, John A Parkhill, Alán Aspuru-Guzik.   

Abstract

We introduce a discrete-time variational principle inspired by the quantum clock originally proposed by Feynman and use it to write down quantum evolution as a ground-state eigenvalue problem. The construction allows one to apply ground-state quantum many-body theory to quantum dynamics, extending the reach of many highly developed tools from this fertile research area. Moreover, this formalism naturally leads to an algorithm to parallelize quantum simulation over time. We draw an explicit connection between previously known time-dependent variational principles and the time-embedded variational principle presented. Sample calculations are presented, applying the idea to a hydrogen molecule and the spin degrees of freedom of a model inorganic compound, demonstrating the parallel speedup of our method as well as its flexibility in applying ground-state methodologies. Finally, we take advantage of the unique perspective of this variational principle to examine the error of basis approximations in quantum dynamics.

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Year:  2013        PMID: 24062428      PMCID: PMC3799300          DOI: 10.1073/pnas.1308069110

Source DB:  PubMed          Journal:  Proc Natl Acad Sci U S A        ISSN: 0027-8424            Impact factor:   11.205


  13 in total

1.  Parallel-in-time molecular-dynamics simulations.

Authors:  L Baffico; S Bernard; Y Maday; G Turinici; G Zérah
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2.  Simulated quantum computation of molecular energies.

Authors:  Alán Aspuru-Guzik; Anthony D Dutoi; Peter J Love; Martin Head-Gordon
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3.  Polynomially scaling spin dynamics simulation algorithm based on adaptive state-space restriction.

Authors:  Ilya Kuprov; Nicola Wagner-Rundell; P J Hore
Journal:  J Magn Reson       Date:  2007-09-21       Impact factor: 2.229

4.  Polynomial-time quantum algorithm for the simulation of chemical dynamics.

Authors:  Ivan Kassal; Stephen P Jordan; Peter J Love; Masoud Mohseni; Alán Aspuru-Guzik
Journal:  Proc Natl Acad Sci U S A       Date:  2008-11-24       Impact factor: 11.205

5.  Ab initio quantum dynamics using coupled-cluster.

Authors:  Simen Kvaal
Journal:  J Chem Phys       Date:  2012-05-21       Impact factor: 3.488

6.  Quantum algorithm for molecular properties and geometry optimization.

Authors:  Ivan Kassal; Alán Aspuru-Guzik
Journal:  J Chem Phys       Date:  2009-12-14       Impact factor: 3.488

7.  Quantum algorithm for obtaining the energy spectrum of molecular systems.

Authors:  Hefeng Wang; Sabre Kais; Alán Aspuru-Guzik; Mark R Hoffmann
Journal:  Phys Chem Chem Phys       Date:  2008-07-22       Impact factor: 3.676

8.  A variational principle in Wigner phase-space with applications to statistical mechanics.

Authors:  Jens Aage Poulsen
Journal:  J Chem Phys       Date:  2011-01-21       Impact factor: 3.488

9.  Time-dependent variational principle for quantum lattices.

Authors:  Jutho Haegeman; J Ignacio Cirac; Tobias J Osborne; Iztok Pižorn; Henri Verschelde; Frank Verstraete
Journal:  Phys Rev Lett       Date:  2011-08-10       Impact factor: 9.161

10.  Decoherence induced by conical intersections: complexity constrained quantum dynamics of photoexcited pyrazine.

Authors:  Till Westermann; Uwe Manthe
Journal:  J Chem Phys       Date:  2012-12-14       Impact factor: 3.488

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