Bernard Shaw, W. T. Stead, and the New Journalism

Ritschel, Nelson O’Ceallaigh

doi:10.1007/978-3-319-49007-6

Cited by 12 publications

(11 citation statements)

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“…93,94 ii) The proposed model already includes the option to treat the time evolution of molecular properties embedded in a solvent and/or in presence of a nanostructure, using a polarizable continuum model. [95][96][97][98][99][100][101] iii) Our aim is to extend our approach to the non-Markovian SSE, 54,81,[102][103][104][105][106][107][108][109][110] in the form given in Ref., 102 using the polarizable continuum model, to set the proper environment response functions and fluctuations.…”

Section: Discussionmentioning

confidence: 99%

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Probing quantum coherence in ultrafast molecular processes: An ab initio approach to open quantum systems

Coccia

Troiani

Corni

2018

The Journal of Chemical Physics

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Revealing possible long-living coherence in ultrafast processes allows detecting genuine quantum mechanical effects in molecules. To investigate such effects from a quantum chemistry perspective, we have developed a method for simulating the time evolution of molecular systems based on ab initio calculations, which includes relaxation and environment-induced dephasing of the molecular wave function whose rates are external parameters. The proposed approach combines a quantum chemistry description of the molecular target with a real-time propagation scheme within the time-dependent stochastic Schrödinger equation. Moreover, it allows a quantitative characterization of the state and dynamics coherence through the l-norm of coherence and the linear entropy, respectively. To test the approach, we have simulated femtosecond pulse-shaping ultrafast spectroscopy of terrylenediimide, a well-studied fluorophore in single-molecule spectroscopy. Our approach is able to reproduce the experimental findings [R. Hildner et al., Nat. Phys. 7, 172 (2011)], confirming the usefulness of the approach and the correctness of the implementation.

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Section: Discussionmentioning

confidence: 99%

“…SSE, which has been used in the past for model (typically two-state) systems, 81,82 is here coupled to a quantum-chemistry description of the molecular target. In this work, in the expansion of Eq…”

Section: Cis Expansion Of the Wave Functionmentioning

confidence: 99%

Probing quantum coherence in ultrafast molecular processes: An ab initio approach to open quantum systems

Coccia

Troiani

Corni

2018

The Journal of Chemical Physics

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“…(32) are numerically exact. Moreover, the extension of HSSE to the cases where the bath is constructed by a few dis-tinct vibrational modes or other continuous spectral density functions is available with the aid of some decomposition schemes 71,[85][86][87] . But in these cases, the equations generally take on a more convoluted look and the numerical requirements become more demanding as well.…”

Section: Methodsmentioning

confidence: 99%

Calculations of coherent two-dimensional electronic spectra using forward and backward stochastic wavefunctions

Zhao

2018

The Journal of Chemical Physics

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Within the well-established optical response function formalism, a new strategy with the central idea of employing the forward-backward stochastic Schrödinger equations in a segmented way to accurately obtain the two-dimensional (2D) electronic spectrum is presented in this paper. Based on the simple excitonically coupled dimer model system, the validity and efficiency of the proposed schemes are demonstrated in detail, along with the comparison against the deterministic hierarchy equations of motion and perturbative second-order time-convolutionless quantum master equations. In addition, an important insight is provided in this paper that the characteristic frequency of the overdamped environment is an extremely crucial factor to regulate the lifetimes of the oscillating signals in 2D electronic spectra and of quantum coherence features of system dynamics. It is worth noting that the proposed scheme benefiting from its stochastic nature and wavefunction framework and many other advantages of substantially reducing the numerical cost has a great potential to systematically investigate various quantum effects observed in realistic large-scale natural and artificial photosynthetic systems.

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“…The stochastic unraveling method [34][35][36][37][38] is another approach to reduce the computational costs of simulations for open quantum systems. While the stochastic trajectories obtained from this approach are useful to analyze a role of noise, the efficiency of calculations is not always high because the sampling of stochastic variables is not simple, and many of these approaches have to employ auxiliary variables, including auxiliary density operators (ADOs), in addition to stochastic variables.…”

Section: Introductionmentioning

confidence: 99%

Hierarchical Schrödinger equations of motion for open quantum dynamics

Nakamura

Tanimura

2018

Phys. Rev. A

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We rigorously investigate the quantum non-Markovian dissipative dynamics of a system coupled to a harmonic-oscillator bath by deriving hierarchical Schrödinger equations of motion (HSEOM) and studying their dynamics. The HSEOM are the equations for wave functions derived on the basis of the Feynman-Vernon influence functional formalism for the density operator, q|ρ(t)|q , where q| and |q are the left-and right-hand elements. The time evolution of q| is computed from time 0 to t, and, subsequently, the time evolution of |q is computed from time t to 0 along a contour in the complex time plane. By appropriately choosing functions for the bath correlation function and the spectral density, we can take advantage of an HSEOM method to carry out simulations without the need for a great amount of computational memory. As a demonstration, quantum annealing simulation for a ferromagnetic p-spin model is studied.

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Bernard Shaw, W. T. Stead, and the New Journalism

Cited by 12 publications

References 0 publications

Probing quantum coherence in ultrafast molecular processes: An ab initio approach to open quantum systems

Probing quantum coherence in ultrafast molecular processes: An ab initio approach to open quantum systems

Calculations of coherent two-dimensional electronic spectra using forward and backward stochastic wavefunctions

Hierarchical Schrödinger equations of motion for open quantum dynamics

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