A semiclassical Quantum Hydrodynamic model has been derived by taking the moments of the Wigner-Boltzmann equation. For the first time, the closure has been achieved by the use of the momentum shifted version of all order quantum corrected solution of the Wigner-Boltzmann equation and that has considerably extended the applicability of the model towards the low temperature and high density limit. In this context, the importance of the correlation and exchange effects have been retained through the Kohn-Sham equation in the construction of the Wigner-Boltzmann equation. The validity of the approach is subject to the existence of the Taylor's expansion of the associated Kohn-Sham potential.
A quasi-distribution function in phase space (based on Wigner functions) is used to write down the quantum version of Boltzmann equation (Wigner-Boltzmann transport equation). The relaxation time approximation is show to be a good approach when defects are homogeneously distributed and linear response to the external electric field is assumed. An expression for relaxation times based on this formalism is deduced, which consider the dependence in the quantum numbers when confinement effects are important (nanowires and nanosheets).
The quantum version of the Boltzmann transport equation (Wigner-Boltzmann equation) is a quite useful tool to investigate the effects of energy dissipation in quantum systems. Numerical approaches uses to be employed in order to stablish a suitable solution. In this paper, an analytical solution is shown to exist when the constant relaxation time approximation is considered. The formalism presented here is capable to avoid some unphysical features early reported in literature for the conventional boundary condition scheme.
A Cumulant based method has been introduced to extract quantum corrections in distribution function with the equilibrium Wigner-Boltzmann equation. It is shown that unlike the moment expansion used in hydrodynamic model, cumulant expansion converges much faster when distribution function is closed to Maxwellian with only first three cumulants are non-zero. In this case, quantum corrections higher than first order can be extracted mainly by lowest three cumulants and odd number derivatives of potential function. This method also provides a new way to determine the distribution function with Max…
A simple method has been introduced to furnish the equilibrium solution of the Wigner equation for all order of the quantum correction. This process builds up a recursion relation involving the coefficients of the different power of the velocity. The technique greatly relies upon the proper guess work of the trial solution and is different from the Wigner s original work. The solution is in a compact exponential form with a polynomial of velocity in the argument and returns the Wigner s form when expansion of the exponential factor is carried out. The study keeps its importance in studying var…
The equation of motion for the reduced Wigner function of a system coupled to an external quantum system is presented for the specific case when the external quantum system can be modeled as a set of harmonic oscillators. The result is derived from the Wigner function formulation of the Feynman-Vernon influence functional theory. It is shown how the true self-energy for the equation of motion is connected with the influence functional for the path integral. Explicit expressions are derived in terms of the bare Wigner propagator. Finally, we show under which approximations the resulting equatio…
Current implementations of fluctuating lattice Boltzmann equations (FLBE) describe single component fluids. In this paper, a model based on the continuum kinetic Boltzmann equation for describing multicomponent fluids is extended to incorporate the effects of thermal fluctuations. The thus obtained fluctuating Boltzmann equation is first linearized to apply the theory of linear fluctuations, and expressions for the noise covariances are determined by invoking the fluctuation-dissipation theorem (FDT) directly at the kinetic level. Crucial for our analysis is the projection of the Boltzmann equ…
We present a derivation of generalized Poisson-Boltzmann equations starting {from} classical theories of binary fluid mixtures, employing an approach based on the Legendre transform as recently applied to the case of local descriptions of the fluid free energy. Under specific symmetry assumptions, and in the linearized regime, the Poisson-Boltzmann equation reduces to a phenomenological equation introduced by (Bazant et al., 2011), whereby the structuring near the surface is determined by bulk coefficients.
We propose a field-theoretical approach based on the thermodynamic perturbation theory and within it derive a grand thermodynamic potential of the inhomogeneous ionic fluid as a functional of electrostatic potential for an arbitrary reference fluid system. We obtain a modified Poisson-Boltzmann equation as the Euler-Lagrange equation for the obtained functional. Applying Noether's theorem to this functional, we derive a general mean-field expression for the stress tensor consistent with the respective modified Poisson-Boltzmann equation. We derive a general expression for the macroscopic force…
The Boltzmann factor comes from the linear change in entropy of an infinite heat bath during a local fluctuation; small systems have significant nonlinear terms. We present theoretical arguments, experimental data, and Monte-Carlo simulations indicating that nonlinear terms may also occur when a particle interacts directly with a finite number of neighboring particles, forming a local region that fluctuates independent of the infinite bath. A possible mechanism comes from the net force necessary to change the state of a particle while conserving local momentum. These finite-sized local regions…
We introduce thermal fluctuations in the lattice Boltzmann method for non-ideal fluids. A fluctuation-dissipation theorem is derived within the Langevin framework and applied to a specific lattice Boltzmann model that approximates the linearized fluctuating Navier-Stokes equations for fluids based on square-gradient free energy functionals. The obtained thermal noise is shown to ensure equilibration of all degrees of freedom in a simulation to high accuracy. Furthermore, we demonstrate that satisfactory results for most practical applications of fluctuating hydrodynamics can already be achieve…
A numerically stable method to solve the discretized Boltzmann-Enskog equation describing the behavior of non ideal fluids under inhomogeneous conditions is presented. The algorithm employed uses a Lagrangian finite-difference scheme for the treatment of the convective term and a forcing term to account for the molecular repulsion together with a Bhatnagar-Gross-Krook relaxation term. In order to eliminate the spurious currents induced by the numerical discretization procedure, we use a trapezoidal rule for the time integration together with a version of the two-distribution method of He et al…
The Enskog-like kinetic approach, recently introduced by us to study strongly inhomogeneous flu- ids, is reconsidered in order to improve the description of the transport coefficients. The approach is based on a separation of the interaction between hydrodynamic and non-hydrodynamic parts. The latter is treated within a simple relaxation approximation. We show that, by considering the non-hydrodynamic part via a weighted density approximation, we obtain a better prediction of the transport coefficients. By virtue of the simplicity of the kinetic equation we are able to solve numer- ically the …
We propose a generalization of the quantum entropy introduced by Wigner and von Neumann in 1929 [Zeitschrift für Physik 57, 30 (1929)]. Our generalization is applicable to both quantum pure states and mixed states. When the dimension $N$ of the Hilbert space is large, as a result of typicality, this generalized Wigner-von Neumann (GWvN) entropy becomes independent of choices of basis and is asymptotically equal to $\ln N$. The dynamic evolution of our entropy is also typical, reminiscent of quantum H theorem proved by von Neumann. For the microcanonical ensemble, the GWvN entropy is equivalent…
We study the high-temperature behavior of quantum-mechanical path integrals. Starting from the Feynman-Kac formula, we derive a new functional representation of the Wigner-Kirkwood perturbation expansion for quantum Boltzmann densities. As shown by its applications to different potentials, the presented expansion turns out to be quite efficient in generating analytic form of the higher-order expansion coefficients. To put some flesh on the bare bones we apply the expansion to obtain basic thermodynamic functions of the one-dimensional anharmonic oscillator. Further salient issues, such as gene…
