Density of states and extent of wave function: two crucial factors for small polaron hopping conductivity in 1D

Dimakogianni, M; Simserides, Constantinos; Triberis, G. P.

doi:10.1080/14786435.2013.785639

Cited by 2 publications

(1 citation statement)

References 53 publications

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“…The Monte Carlo (MC) method has dproved to be a valuable simulation tool in many branches of science such as physics, chemistry, [1] biology, [1] computer science, [1] economics -finance, [2,3] and engineering. [4] In the field of condensed matter physics and materials science MC can be used to study, among many others, system of classical particles, [5,6] classical spin systems, [7][8][9][10] nucleation and crystal growth processes, [11][12][13][14][15] polymer solutions, [16] hopping transport, [17][18][19] percolation, [20] and fractals problems. The MC algorithm is the natural choice for studying the static properties of a system, where dynamical effects are not required.…”

Section: Introductionmentioning

confidence: 99%

Introducing the Step Monte Carlo Method for Simulating Dynamic Properties

Sztenkiel

2023

Advcd Theory and Sims

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In this work, a simple modification of the Monte Carlo algorithm is introduced, which is called step Monte Carlo (sMC). The sMC approach allows to simulate processes far from equilibrium and obtain information about the dynamic properties of the system under investigation. In the approach proposed, here the probability of accepting the final (trial) state depends on the activation energy, not on the relative energy between the final and initial state. This barrier height is probed on an ongoing basis, by generating intermediate states along the path connecting the initial and trial positions. Importantly, to calculate the activation energy, the model only requires knowledge of the Hamiltonian without having to introduce additional input parameters such as transition rates etc. The details of sMC are explained in the case of a simple spin model. The comparison of its results with the ones obtained within the frame of stochastic Landau‐Lifshitz‐Gilbert indicates the correctness of sMC. In this study's opinion, the proposed method can be applied to simulate other processes, for example, dynamics of classical atoms and complex fluids, diffusion, nucleation, surface adsorption, and crystal growth processes.

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Section: Introductionmentioning

confidence: 99%

Introducing the Step Monte Carlo Method for Simulating Dynamic Properties

Sztenkiel

2023

Advcd Theory and Sims

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THz and above THz electron or hole oscillations in DNA dimers and trimers

et al. 2014

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A non conventional source or receiver of THz and above THz electromagnetic radiation is proposed. Specifically, electron or hole oscillations in DNA dimers (two interacting DNA base‐pairs or monomers) are predicted, with frequency in the range 0.25–100 THz (period 10–4000 fs) i.e. potentially absorbing or emitting electromagnetic radiation mainly in the mid‐ and far‐infrared with wavelengths ≈ 3–1200 μm. The efficiency of charge transfer between the two monomers which make up the dimer is described with the maximum transfer percentage p and the pure maximum transfer rate . For dimers made of identical monomers , but for dimers made of different monomers . The investigation is extended to DNA trimers (three interacting DNA base‐pairs or monomers). For trimers made of identical monomers the carrier oscillates periodically with 0.5–33 THz ( 30–2000 fs); for 0 times crosswise purines , for 1 or 2 times crosswise purines . For trimers made of different monomers the carrier movement may be non periodic. Generally, increasing the number of monomers above three, the system becomes more complex and periodicity is lost; even for the simplest tetramer the carrier movement is not periodic.

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Density of states and extent of wave function: two crucial factors for small polaron hopping conductivity in 1D

Cited by 2 publications

References 53 publications

Introducing the Step Monte Carlo Method for Simulating Dynamic Properties

Introducing the Step Monte Carlo Method for Simulating Dynamic Properties

THz and above THz electron or hole oscillations in DNA dimers and trimers

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