scholarly journals The Fluctuation–Dissipation Theorem as a Diagnosis and Cure for Zero-Point Energy Leakage in Quantum Thermal Bath Simulations

2019 ◽  
Vol 15 (5) ◽  
pp. 2863-2880 ◽  
Author(s):  
Etienne Mangaud ◽  
Simon Huppert ◽  
Thomas Plé ◽  
Philippe Depondt ◽  
Sara Bonella ◽  
...  
2016 ◽  
Vol 12 (12) ◽  
pp. 5688-5697 ◽  
Author(s):  
Fabien Brieuc ◽  
Yael Bronstein ◽  
Hichem Dammak ◽  
Philippe Depondt ◽  
Fabio Finocchi ◽  
...  

2019 ◽  
Vol 18 (01) ◽  
pp. 1930001 ◽  
Author(s):  
Lino Reggiani ◽  
Eleonora Alfinito

The fluctuation dissipation theorem (FDT) is the basis for a microscopic description of the interaction between electromagnetic radiation and matter. By assuming the electromagnetic radiation in thermal equilibrium and the interaction in the linear-response regime, the theorem interrelates the macroscopic spontaneous fluctuations of an observable with the kinetic coefficients that are responsible for energy dissipation in the linear response to an applied perturbation. In the quantum form provided by Callen and Welton in their pioneering paper of 1951 for the case of conductors [H. B. Callen and T. A. Welton, Irreversibility and generalized noise, Phys. Rev. 83 (1951) 34], electrical noise in terms of the spectral density of voltage fluctuations, [Formula: see text], detected at the terminals of a conductor was related to the real part of its impedance, [Formula: see text], by the simple relation [Formula: see text] where [Formula: see text] is the Boltzmann constant, [Formula: see text] is the absolute temperature, [Formula: see text] is the reduced Planck constant and [Formula: see text] is the angular frequency. The drawbacks of this relation concern with: (i) the appearance of a zero-point contribution which implies a divergence of the spectrum at increasing frequencies; (ii) the lack of detailing the appropriate equivalent-circuit of the impedance, (iii) the neglect of the Casimir effect associated with the quantum interaction between zero-point energy and boundaries of the considered physical system; (iv) the lack of identification of the microscopic noise sources beyond the temperature model. These drawbacks do not allow to validate the relation with experiments, apart from the limiting conditions when [Formula: see text]. By revisiting the FDT within a brief historical survey of its formulation, since the announcement of Stefan–Boltzmann law dated in the period 1879–1884, we shed new light on the existing drawbacks by providing further properties of the theorem with particular attention to problems related with the electrical noise of a two-terminals sample under equilibrium conditions. Accordingly, among others, we will discuss the duality and reciprocity properties of the theorem, the role played by different statistical ensembles, its applications to the ballistic transport-regime, to the case of vacuum and to the case of a photon gas.


2018 ◽  
Vol 515 ◽  
pp. 231-235 ◽  
Author(s):  
Max Buchholz ◽  
Erika Fallacara ◽  
Fabian Gottwald ◽  
Michele Ceotto ◽  
Frank Grossmann ◽  
...  

2019 ◽  
Author(s):  
Riccardo Spezia ◽  
Hichem Dammak

<div> <div> <div> <p>In the present work we have investigated the possibility of using the Quantum Thermal Bath (QTB) method in molecular simulations of unimolecular dissociation processes. Notably, QTB is aimed in introducing quantum nuclear effects with a com- putational time which is basically the same as in newtonian simulations. At this end we have considered the model fragmentation of CH4 for which an analytical function is present in the literature. Moreover, based on the same model a microcanonical algorithm which monitor zero-point energy of products, and eventually modifies tra- jectories, was recently proposed. We have thus compared classical and quantum rate constant with these different models. QTB seems to correctly reproduce some quantum features, in particular the difference between classical and quantum activation energies, making it a promising method to study unimolecular fragmentation of much complex systems with molecular simulations. The role of QTB thermostat on rotational degrees of freedom is also analyzed and discussed. </p> </div> </div> </div>


In the present paper we shall attempt to collate the results of four separate lines of research which, taken together, appear to provide some interesting checks between theory and experiment. The investigations to be considered are (1) the discussion by Waller* and by Wentzel,† on the basis of the quantum (wave) mechanics, of the scattering of radiation by an atom ; (2) the calculation by Hartree of the Schrödinger distribution of charge in the atoms of chlorine and sodium ; (3) the measurements of James and Miss Firth‡ of the scattering power of the sodium and chlorine atoms in the rock-salt crystal for X-rays at a series of temperatures extending as low as the temperature of liquid air ; and (4) the theoretical discussion of the temperature factor of X-ray reflexion by Debye§ and by Waller.∥ Application of the laws of scattering to the distribution of charge calculated for the sodium and chlorine atoms, enables us to calculate the coherent atomic scattering for X-radiation, as a function of the angle of scattering and of the wave-length, for these atoms in a state of rest, assuming that the frequency of the X-radiation is higher than, and not too near the frequency of the K - absorption edge for the atom.¶ From the observed scattering power at the temperature of liquid air, and from the measured value of the temperature factor, we can, by applying the theory of the temperature effect, calculate the scattering power at the absolute zero, or rather for the atom reduced to a state of rest. The extrapolation to a state of rest will differ according to whether we assume the existence or absence of zero point energy in the crystal lattice. Hence we may hope, in the first place to test the agreement between the observed scattering power and that calculated from the atomic model, and in the second place to see whether the experimental results indicate the presence of zero-point energy or no.


Sign in / Sign up

Export Citation Format

Share Document