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Numerical Solver for the out-of-equilibrium Boltzmann Collision operator: 2D second-order momentum discretisation

Indrajit Wadgaonkar, Michael Wais, Marco Battiato

Published Feb 13, 2021• 1 citation
OpenAlex

Abstract

Quantum Boltzmann equation (QBE) is a viable option to study strongly out-of-equilibrium thermalisation dynamics which are becoming increasingly critical for many novel physical applications like Ultrafast thermalisation, Terahertz radiation etc. However its applicability is greatly limited by the impractical scaling of the solution to the collision integral in QBE. In our previous work[1] we had proposed a numerical solver for the solution of the collision integral in QBE and then improved on it[2] to include second degree momentum discretisation and adaptive time stepping, thus making it fully compatible to the standard numerical solvers for the transport part of QBE. The improved solver is numerically efficient and extremely robust against inherent numerical instabilities.Here we showcase the applications of this improved solver to a simple 2D system, doped graphene, and analyse thermalisations of the introduced out-of-equilibrium populations.

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The quantum Boltzmann equation (QBE), originally formulated as the quantum extension of Boltzmann’s classical transport theory by Uehling and Uhlenbeck and subsequently developed within the nonequilibrium Green-function formalisms of Kadanoff–Baym and Keldysh, provides the central kinetic framework for describing relaxation and transport in weakly interacting quantum many-body systems. Although its formal structure is well established, conventional derivations often obscure the microscopic equivalence between operator and nonequilibrium Green-function approaches. Wick factorization is typically applied without explicitly enumerating real-time contractions, while Green-function treatments encode the same physics in Born-level self-energies that conceal their operator origin. In this paper, we present a pedagogical microscopic derivation of the quantum Boltzmann equation that makes this equivalence fully explicit. Starting from the ladder-operator formulation, we enumerate all fifteen Wick pairings of the second-order six-field correlator, identifying three Hartree–Fock contributions and twelve real-time Born scattering channels generated by a quartic, number-conserving interaction Hamiltonian. We then establish a one-to-one correspondence between these twelve operator contractions and the Keldysh components of the second-order Born self-energy, demonstrating explicitly how the Uehling–Uhlenbeck collision integral emerges after Wigner transformation and quasiparticle projection. Under controlled Born–Markov and quasiparticle approximations, this work offers a transparent synthesis of operator and Green-function formulations, and clarifies how kinetic fluctuations can be understood as emergent under coarse-graining.

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In order to understand transport phenomena in a quasi-classical regime the Boltzmann transport equation (BTE) is one of the most frequently used tools. Therein, the key quantity is a collision integral – the quantity that encapsulates the properties of the medium under consideration. Usually the result of this integral is approximated by one single parameter, the relaxation time. However it leaves one wondering if such situation is sufficient: for instance, if the dispersion of bosons is non-linear then what will be the influence of this non-linearity on the BTE. Here we give a fully analytic solution of the collisions’ integral for 1D bosonic gases with non-linear dispersion and far out of equilibrium. Our analytic result is given in terms of the Lerch transcendent function and it has been obtained for the case of two sub-systems (one dragging another), by taking a maximum-entropy displaced Bose–Einstein ansatz for their distributions. Currently, there are numerous experiments performed far away from equilibrium, where distributions are massively shifted and our result will serve as a main building block to derive distributions of bosons, and later linear and nonlinear transport coefficients, in such regimes.

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Development of the Quantum Lattice Boltzmann method for simulation of quantum electrodynamics with applications to graphene

Denis Lapitski

We investigate the simulations of the the Schrödinger equation using the onedimensional quantum lattice Boltzmann (QLB) scheme and the irregular behaviour of solution. We isolate error due to approximation of the Schrödinger solution with the non-relativistic limit of the Dirac equation and numerical error in solving the Dirac equation. Detailed analysis of the original scheme showed it to be first order accurate. By discretizing the Dirac equation consistently on both sides we derive a second order accurate QLB scheme with the same evolution algorithm as the original and requiring only a one-time unitary transformation of the initial conditions and final output. We show that initializing the scheme in a way that is consistent with the non-relativistic limit supresses the oscillations around the Schrödinger solution. However, we find the QLB scheme better suited to simulation of relativistic quantum systems governed by the Dirac equation and apply it to the Klein paradox. We reproduce the quantum tunnelling results of previous research and show second order convergence to the theoretical wave packet transmission probability. After identifying and correcting the error in the multidimensional extension of the original QLB scheme that produced asymmetric solutions, we expand our second order QLB scheme to multiple dimensions. Next we use the QLB scheme to simulate Klein tunnelling of massless charge carriers in graphene, compare with theoretical solutions and study the dependence of charge transmission on the incidence angle, wave packet and potential barrier shape. To do this we derive a representation of the Dirac-like equation governing charge carriers in graphene for the one-dimensional QLB scheme, and derive a two-dimensional second order graphene QLB scheme for more accurate simulation of wave packets. We demonstrate charge confinement in a graphene device using a configuration of multiple smooth potential barriers, thereby achieving a high ratio of on/off current with potential application in graphene field effect transistors for logic devices. To allow simulation in magnetic or pseudo-magnetic fields created by deformation of graphene, we expand the scheme to include vector potentials. In addition, we derive QLB schemes for bilayer graphene and the non-linear Dirac equation governing Bose-Einstein condensates in hexagonal optical lattices.

•Jan 1, 2014•1 citation
Quantum Boltzmann equation (QBE) is a viable option to study strongly out-of-equilibrium thermalisation dynamics which are becoming increasingly critical for many novel physical applications like Ultrafast thermalisation, Terahertz radiation etc. However its applicability is greatly limited by the impractical scaling of the solution to the collision integral in QBE. In our previous work[1] we had proposed a numerical solver for the solution of the collision integral in QBE and then improved on it[2] to include second degree momentum discretisation and adaptive time stepping, thus making it fully compatible to the standard numerical solvers for the transport part of QBE. The improved solver is numerically efficient and extremely robust against inherent numerical instabilities.Here we showcase the applications of this improved solver to a simple 2D system, doped graphene, and analyse thermalisations of the introduced out-of-equilibrium populations.
The quantum Boltzmann equation (QBE), originally formulated as the quantum extension of Boltzmann’s classical transport theory by Uehling and Uhlenbeck and subsequently developed within the nonequilibrium Green-function formalisms of Kadanoff–Baym and Keldysh, provides the central kinetic framework for describing relaxation and transport in weakly interacting quantum many-body systems. Although its formal structure is well established, conventional derivations often obscure the microscopic equivalence between operator and nonequilibrium Green-function approaches. Wick factorization is typically applied without explicitly enumerating real-time contractions, while Green-function treatments encode the same physics in Born-level self-energies that conceal their operator origin. In this paper, we present a pedagogical microscopic derivation of the quantum Boltzmann equation that makes this equivalence fully explicit. Starting from the ladder-operator formulation, we enumerate all fifteen Wick pairings of the second-order six-field correlator, identifying three Hartree–Fock contributions and twelve real-time Born scattering channels generated by a quartic, number-conserving interaction Hamiltonian. We then establish a one-to-one correspondence between these twelve operator contractions and the Keldysh components of the second-order Born self-energy, demonstrating explicitly how the Uehling–Uhlenbeck collision integral emerges after Wigner transformation and quasiparticle projection. Under controlled Born–Markov and quasiparticle approximations, this work offers a transparent synthesis of operator and Green-function formulations, and clarifies how kinetic fluctuations can be understood as emergent under coarse-graining.
In order to understand transport phenomena in a quasi-classical regime the Boltzmann transport equation (BTE) is one of the most frequently used tools. Therein, the key quantity is a collision integral – the quantity that encapsulates the properties of the medium under consideration. Usually the result of this integral is approximated by one single parameter, the relaxation time. However it leaves one wondering if such situation is sufficient: for instance, if the dispersion of bosons is non-linear then what will be the influence of this non-linearity on the BTE. Here we give a fully analytic solution of the collisions’ integral for 1D bosonic gases with non-linear dispersion and far out of equilibrium. Our analytic result is given in terms of the Lerch transcendent function and it has been obtained for the case of two sub-systems (one dragging another), by taking a maximum-entropy displaced Bose–Einstein ansatz for their distributions. Currently, there are numerous experiments performed far away from equilibrium, where distributions are massively shifted and our result will serve as a main building block to derive distributions of bosons, and later linear and nonlinear transport coefficients, in such regimes.
We investigate the simulations of the the Schrödinger equation using the onedimensional quantum lattice Boltzmann (QLB) scheme and the irregular behaviour of solution. We isolate error due to approximation of the Schrödinger solution with the non-relativistic limit of the Dirac equation and numerical error in solving the Dirac equation. Detailed analysis of the original scheme showed it to be first order accurate. By discretizing the Dirac equation consistently on both sides we derive a second order accurate QLB scheme with the same evolution algorithm as the original and requiring only a one-time unitary transformation of the initial conditions and final output. We show that initializing the scheme in a way that is consistent with the non-relativistic limit supresses the oscillations around the Schrödinger solution. However, we find the QLB scheme better suited to simulation of relativistic quantum systems governed by the Dirac equation and apply it to the Klein paradox. We reproduce the quantum tunnelling results of previous research and show second order convergence to the theoretical wave packet transmission probability. After identifying and correcting the error in the multidimensional extension of the original QLB scheme that produced asymmetric solutions, we expand our second order QLB scheme to multiple dimensions. Next we use the QLB scheme to simulate Klein tunnelling of massless charge carriers in graphene, compare with theoretical solutions and study the dependence of charge transmission on the incidence angle, wave packet and potential barrier shape. To do this we derive a representation of the Dirac-like equation governing charge carriers in graphene for the one-dimensional QLB scheme, and derive a two-dimensional second order graphene QLB scheme for more accurate simulation of wave packets. We demonstrate charge confinement in a graphene device using a configuration of multiple smooth potential barriers, thereby achieving a high ratio of on/off current with potential application in graphene field effect transistors for logic devices. To allow simulation in magnetic or pseudo-magnetic fields created by deformation of graphene, we expand the scheme to include vector potentials. In addition, we derive QLB schemes for bilayer graphene and the non-linear Dirac equation governing Bose-Einstein condensates in hexagonal optical lattices.