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arXiv:2001.05212

Temperature: The ignored factor in quantum mechanics

Ashkan Shekaari, Mahmoud Jafari

Published Jan 15, 2020• 0 citations
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Abstract

We have developed a theoretical formalism to introduce temperature as a parameter into the framework of non-relativistic quantum mechanics using the laws of classical thermodynamics and the canonical ensemble scheme of statistical mechanics. A self-consistent Hamiltonian has then been constructed for a given quantum many-body system which includes the effect of temperature in the form of correction terms added to the corresponding zero-temperature Hamiltonian of the system. Investigating some quantum mechanical systems with exact zero-temperature solutions including the particle-in-a-box model, the free particle, and the harmonic oscillator within our finite-temperature approach up to the first order of self-consistency has led to temperature-dependent Hamiltonians describing these systems above absolute zero without encountering any physically unacceptable brand of behavior for their wave functions and energy spectra. Results firmly support the view that a quantum mechanical system at a finite temperature behaves as if it is in a zero-temperature excited state.

DOI
10.48550/arxiv.2001.05212

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We have developed a theoretical formalism to introduce temperature as a parameter into the framework of non-relativistic quantum mechanics using the laws of classical thermodynamics and the canonical ensemble scheme of statistical mechanics. A self-consistent Hamiltonian has then been constructed for a given quantum many-body system which includes the effect of temperature in the form of correction terms added to the corresponding zero-temperature Hamiltonian of the system. Investigating some quantum mechanical systems with exact zero-temperature solutions including the particle-in-a-box model, the free particle, and the harmonic oscillator within our finite-temperature approach up to the first order of self-consistency has led to temperature-dependent Hamiltonians describing these systems above absolute zero without encountering any physically unacceptable brand of behavior for their wave functions and energy spectra. Results firmly support the view that a quantum mechanical system at a finite temperature behaves as if it is in a zero-temperature excited state.
The perturbative approach was adopted to develop a temperature-dependent version of non-relativistic quantum mechanics in the limit of low-enough temperatures. A generalized, self-consistent Hamiltonian was therefore constructed for an arbitrary quantum-mechanical system in a way that the ground-state Hamiltonian turned out to be just a limiting case at absolute zero. The weak-coupling term connecting the system of interest and its immediate environment was accordingly treated as the perturbation. Applying the obtained generalized Hamiltonian to some typical quantum systems with exact zero-temperature solutions, including the free particle in a box, the free particle in vacuum, and the harmonic oscillator, up to the first order of self-consistency, therefore corrected their associated Hamiltonians, energy spectrums, and wavefunctions to be consistent with the low-temperature limit. Further investigation revealed some kind of quantum tunneling effect by a residual probability for the free particle in a box, as a chief consequence of thermally coupling to the reservoir. The possible effects of thermal environment on the main properties of the wavefunctions were also thoroughly examined and discussed.
Weyl's formulation of quantum mechanics opened the possibility of studying the dynamics of quantum systems both in infinite-dimensional and finite-dimensional systems. Based on Weyl's approach, generalized by Schwinger, a self-consistent theoretical framework describing physical systems characterized by a finite-dimensional space of states has been created. The used mathematical formalism is further developed by adding finite-dimensional versions of some notions and results from the continuous case. Discrete versions of the continuous Gaussian functions have been defined by using the Jacobi theta functions. We continue the investigation of the properties of these finite Gaussians by following the analogy with the continuous case. We study the uncertainty relation of finite Gaussian states, the form of the associated Wigner quasi-distribution and the evolution under free-particle and quantum harmonic oscillator Hamiltonians. In all cases, a particular emphasis is put on the recovery of the known continuous-limit results when the dimension d of the system increases.
What is the meaning of the thermodynamical temperature in quantum mechanics? What is its role in the classical limit? What can we say about the interplay between quantum and thermal fluctuations? Can we impose a constant-temperature constraint within dynamical simulations of quantum systems as we do in simulations of classical systems? These questions will be reviewed here. In particular, it will be shown how a quantum version of the celebrated Nos'e constant-temperature dynamics can be defined within the phase space formulation of quantum mechanics.
Weyl's formulation of quantum mechanics opened the possibility of studying the dynamics of quantum systems both in infinite-dimensional and finite-dimensional systems. Based on Weyl's approach, generalized by Schwinger, a self-consistent theoretical framework describing physical systems characterised by a finite-dimensional space of states has been created. The used mathematical formalism is further developed by adding finite-dimensional versions of some notions and results from the continuous case. Discrete versions of the continuous Gaussian functions have been defined by using the Jacobi theta functions. We continue the investigation of the properties of these finite Gaussians by following the analogy with the continuous case. We study the uncertainty relation of finite Gaussian states, the form of the associated Wigner quasi-distribution and the evolution under free-particle and quantum harmonic oscillator Hamiltonians. In all cases, a particular emphasis is put on the recovery of the known continuous-limit results when the dimension ddd of the system increases.
Temperature is usually defined for physical systems at thermal equilibrium. Nevertheless one may wonder if it would be possible to attribute a meaningful notion of temperature to an arbitrary quantum state, beyond simply the thermal (Gibbs) state. In this Letter, we propose such a notion of temperature considering an operational task, inspired by the zeroth law of thermodynamics. Specifically, we define two effective temperatures for quantifying the ability of a quantum system to cool down or heat up a thermal environment. In this way we can associate an operationally meaningful notion of temperature to any quantum density matrix. We provide general expressions for these effective temperatures, for both single- and many-copy systems, establishing connections to concepts previously discussed in the literature. Finally, we consider a more sophisticated scenario where the heat exchange between the system and the thermal environment is assisted by a quantum reference frame. This leads to an effect of "coherent quantum catalysis," where the use of a coherent catalyst allows for exploiting quantum energetic coherences in the system, now leading to much colder or hotter effective temperatures. We demonstrate our findings using a two-level atom coupled to a single mode of the electromagnetic field.
We extend on ideas from standard thermodynamics to show that temperature can be assigned to a general nonequilibrium quantum system. By choosing a physically motivated complete set of observables and expanding the system state thereupon, one can read a set of relevant, independent thermodynamic variables which include internal energy. This expansion allows us to read a nonequilibrium temperature as the partial derivative of the von Neumann entropy with respect to internal energy. We show that this definition of temperature is one of a set of thermodynamics parameters unambiguously describing the system state. It has appealing features such as positivity for passive states and consistency with the standard temperature for thermal states. By attributing temperature to correlations in a bipartite system, we obtain a universal relation which connects the temperatures of subsystems, total system as a whole, and correlation. All these temperatures can be different even when the composite system is in a well-defined Gibbsian thermal state.