Pure dephasing of a two-level system

Skinner, James; Hsu, D.

doi:10.1021/j100412a013

Cited by 157 publications

(169 citation statements)

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“…3 we choose a larger initial state purity (r = 0.997), leading to time intervals with systemenvironment entanglement (highlighted areas), according to criterion (33). The appearance of quantum correlations is closely related to the dynamics of C env (t) as explained earlier: in Fig.…”

Section: Quantum and Classical System-environment Correlationsmentioning

confidence: 94%

“…by coupling a qubit non-dissipatively to a bath of harmonic oscillators through the choices [33][34][35][36][37] …”

Section: Quantum Decoherence Modelmentioning

confidence: 99%

“…Now we are able to reformulate the entanglement criterion (33) in terms of the environmental part of the systemenvironment correlations 3. Cenv(t) against time for a qubit with initial purity r = 0.997.…”

Section: Quantum and Classical System-environment Correlationsmentioning

confidence: 99%

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System–environment correlations and non-Markovian dynamics

Pernice

Helm

Strunz

2012

J. Phys. B: At. Mol. Opt. Phys.

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We determine the total state dynamics of a dephasing open quantum system using the standard environment of harmonic oscillators. Of particular interest are random unitary approaches to the same reduced dynamics and system-environment correlations in the full model. Concentrating on a model with an at times negative dephasing rate, the issue of "non-Markovianity" will also be addressed. Crucially, given the quantum environment, the appearance of non-Markovian dynamics turns out to be accompanied by a loss of system-environment correlations. Depending on the initial purity of the qubit state, these system-environment correlations may be purely classical over the whole relevant time scale, or there may be intervals of genuine system-environment entanglement. In the latter case, we see no obvious relation between the build-up or decay of these quantum correlations and "Non-Markovianity".

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Section: Quantum and Classical System-environment Correlationsmentioning

confidence: 94%

“…by coupling a qubit non-dissipatively to a bath of harmonic oscillators through the choices [33][34][35][36][37] …”

Section: Quantum Decoherence Modelmentioning

confidence: 99%

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System–environment correlations and non-Markovian dynamics

Pernice

Helm

Strunz

2012

J. Phys. B: At. Mol. Opt. Phys.

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“…100,101 In this case, there is no electronic coupling, V i j = 0, and the Hamiltonian is completely specified by the two level system,…”

Section: Appendix B: Derivation Of the System-bath Hamiltonianmentioning

confidence: 99%

Microscopic theory of singlet exciton fission. I. General formulation

Berkelbach¹,

Hybertsen²,

Reichman³

2013

The Journal of Chemical Physics

254

415

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Singlet fission, a spin-allowed energy transfer process generating two triplet excitons from one singlet exciton, has the potential to dramatically increase the efficiency of organic solar cells. However, the dynamical mechanism of this phenomenon is not fully understood and a complete, microscopic theory of singlet fission is lacking. In this work, we assemble the components of a comprehensive microscopic theory of singlet fission that connects excited state quantum chemistry calculations with finite-temperature quantum relaxation theory. We elaborate on the distinction between localized diabatic and delocalized adiabatic bases for the interpretation of singlet fission experiments in both the time and frequency domains. We discuss various approximations to the exact density matrix dynamics and propose Redfield theory as an ideal compromise between speed and accuracy for the detailed investigation of singlet fission in dimers, clusters, and crystals. Investigations of small model systems based on parameters typical of singlet fission demonstrate the numerical accuracy and practical utility of this approach.

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“…1 One possible application of vibrationally adiabatic QC simulations is the study of vibrational dephasing in condensed phases. [2][3][4][5][6][7][8][9][10] Oxtoby and co-workers have obtained the dephasing times of diatomic molecules in condensed phase environments by using perturbation theory to calculate the time-dependent fluctuations in the vibrational energy levels. 9,10 A completely classical simulation was used with rigid molecules so that there was no influence of the quantum-mechanical system on the classical motion.…”

Section: Introductionmentioning

confidence: 99%

A general method for implementing vibrationally adiabatic mixed quantum-classical simulations

Thompson

2003

The Journal of Chemical Physics

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An approach for carrying out vibrationally adiabatic mixed quantum-classical molecular dynamics simulations is presented. An appropriate integration scheme is described for the vibrationally adiabatic equations of motion of a diatomic solute in a monatomic solvent and an approach for calculating the adiabatic energy levels is presented. Specifically, an iterative Lanczos algorithm with full reorthogonalization is used to solve for the lowest few vibrational eigenvalues and eigenfunctions. The eigenfunctions at one time step in a mixed quantum-classical trajectory are used to initiate the Lanczos calculation at the next time step. The basis set size is reduced by using a potential-optimized discrete variable representation. As a demonstration the problem of a homonuclear diatomic molecule in a rare gas fluid (N 2 in Ar͒ has been treated. The approach is shown to be efficient and accurate. An important advantage of this approach is that it can be straightforwardly applied to polyatomic solutes that have multiple vibrational degrees-of-freedom that must be quantized.

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Pure dephasing of a two-level system

Cited by 157 publications

References 0 publications

System–environment correlations and non-Markovian dynamics

System–environment correlations and non-Markovian dynamics

Microscopic theory of singlet exciton fission. I. General formulation

A general method for implementing vibrationally adiabatic mixed quantum-classical simulations

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