We study the temporal evolution of quantum mechanical fermionic particles exhibiting one bound state within a one-dimensional attractive square-well potential in a heat bath of bosonic particles. For this open quantum system we formulate the non-equilibrium Kadanoff-Baym equations for the system particles by taking the interactions to be elastic 2-2 scatterings with the heat-bath particles. The corresponding spatially imhomogeneous integro-differential equations for the one-particle Greens's function are solved numerically. We demonstrate how the system particles equilibrate and thermalize with the heat bath and how the off-diagonal elements of the density matrix, expressed in the one-particle energy eigenbasis, decohere, so that only the diagonal entries, i.e. the occupation numbers, survive. In addition, the time evolution of the (retarded) Green's function also determines the spectral properties of the various one-particle quantum states.
We study the temporal evolution of quantum mechanical fermionic particles exhibiting one bound state within a one-dimensional attractive square-well potential in a heat bath of bosonic particles. For this open quantum system we formulate the non-equilibrium Kadanoff-Baym equations for the system particles by taking the interactions to be elastic 2-2 scatterings with the heat-bath particles. The corresponding spatially imhomogeneous integro-differential equations for the one-particle Greens's function are solved numerically. We demonstrate how the system particles equilibrate and thermalize with the heat bath and how the off-diagonal elements of the density matrix, expressed in the one-particle energy eigenbasis, decohere, so that only the diagonal entries, i.e. the occupation numbers, survive. In addition, the time evolution of the (retarded) Green's function also determines the spectral properties of the various one-particle quantum states.
We study the temporal evolution of quantum mechanical fermionic particles exhibiting one bound state within a one-dimensional attractive square-well potential in a heat bath of bosonic particles. For this open quantum system we formulate the non-equilibrium Kadanoff-Baym equations for the system particles by taking the interactions to be elastic 2-2 scatterings with the heat-bath particles. The corresponding spatially imhomogeneous integro-differential equations for the one-particle Greens's function are solved numerically. We demonstrate how the system particles equilibrate and thermalize with the heat bath and how the off-diagonal elements of the density matrix, expressed in the one-particle energy eigenbasis, decohere, so that only the diagonal entries, i.e. the occupation numbers, survive. In addition, the time evolution of the (retarded) Green's function also determines the spectral properties of the various one-particle quantum states.
In this paper, we extend the method of Kadanoff-Baym equations for open quantum systems to arbitrary kinds of systems and heat baths, either fermionic or bosonic. This includes three spacial dimensions and different potentials for the system-bath interaction or external traps. We study the quantum-mechanical formation of bound states in one and also in three dimensions with the full Kadanoff-Baym equations and compare them to more simplified approaches with and without memory effects. An in-depth examination of the thermodynamics of open systems is performed, showing perfect equilibration of the system's degrees of freedom along with a comprehensive investigation of the influence of the heat bath on the system's wave functions. The formation time, decay time, and regeneration of bound states and their dependence on the temperature and coupling strength is explored. We evaluate the nonequilibrium Kadanoff-Baym equations for the system particles, assuming that interactions are elastic two-particle collisions with the heat-bath particles. Finally, we describe in detail the method used to numerically solve the corresponding spatially heterogeneous integrodifferential equations for the set of one-particle Green's functions.
We provide a systematic approach to compute different kinds of non-equilibrium Green's functions for open quantum systems which are essentially two-point correlation functions in time. We reveal that the definition of Green's functions based on the Born approximation does not provide the correct results in the leading order of the system-bath coupling. We next provide a systematic correction term in Green's functions by going beyond the Born approximation and incorporating a finite correlation between the system and the bath. We primarily focus on two paradigmatic models of open quantum systems, namely, the dissipative Caldeira-Leggett model and the dissipative spin-boson model. We show that the inclusion of such a correction correctly reproduces the Kadanoff-Baym type equation for the so-called lesser or greater components of the Green's functions and provides the correct long-time result up to the first non-zero order of the system-bath coupling, satisfying the detailed balance condition in thermal equilibrium. We further extend our study to a system coupled to multiple reservoirs simultaneously that are maintained at different temperatures and obtain expressions for non-equilibrium steady-state energy current, once again correct up to the first non-zero order of the system-bath coupling.
The method of nonequilibrium Green functions (NEGFs) constitutes a solid framework to describe closed and open quantum systems. It captures situations far from equilibrium including arbitrary perturbations and correlations - effects higher than first order in the binary interactions. On the contrary, in the absence of external fields, it reduces to the imaginary-time Matsubara formalism. The abilities (and successes) of the method originate from its self-consistency and the conserving character of many-body approximations that are introduced by diagram technique. On this account, NEGFs have, now for a long time, brought insight into the dynamics of nuclear matter, non-ideal quantum gases and (semiconductor) plasmas. However, applications to localized, finite and strongly interacting systems have emerged only within the recent decade. The dynamical properties follow from quantum kinetic equations - the two-time Kadanoff-Baym equations for the one-particle NEGF - the numerical solution of which is the central topic of this thesis. The non-Markovian structure of these equations thereby inhibits an unlimited, gradual propagation of the nonequilibrium Green function: Any self-consistent, future dynamics of the system is tightly linked to the (complete) past by non-local self-energies. Further, the success in obtaining solutions is being diminished if the system under investigation is not isotropic or inhomogeneous and, in addition, the spatial topology (e.g., the charge carrier or spin density) needs to be resolved in time. On top of this, small isolated systems are generally not candidates showing fast decoherence which offers little hope for smooth and well-damped integration kernels. Despite these difficulties, the thesis at hand is devoted to the computation of the two-time NEGF for finite, closed systems of which ensembles of electrons bound by nuclei forming atoms or molecules are the most natural representatives. Here, in the spirit of the well-studied one-dimensional helium atom, the electron dynamics in model atoms and molecules is addressed in ab initio fashion. To render calculations possible in the first place, (i) a novel hybrid representation of the NEGF is introduced based on the conception of finite elements (FE) and the discrete variable representation (DVR), and (ii) a parallel algorithm is developed that allows for an efficient, well scalable distributed-memory computation of the full two-time Green function. The first point attributes plenty of flexibility and makes the method readily adjustable to different Hamiltonians avoiding the need to, by hand or in intricate numerical manner, calculate the whole bunch of matrix elements of one- and two-particle operators. Also, in consequence, it drastically simplifies the evaluation of self-energies. The second point makes the NEGF approach ready for large-scale, high-performance computing facilities, the resources (of computer power: mainly memory!) of which are indispensable for (some of) the calculations presented. The applicability of the developed methods is demonstrated inter alia on the basis of helium, beryllium, hydrogen and lithium hydride modeled in one spatial dimension whereby electron-electron correlations are treated in the second(-order) Born approximation. After a thorough discussion on the self-consistent ground states, the thesis focuses on the electron dynamics in the linear response regime as well as in the presence of strong external fields. Overall, to assess the the performance of the second Born approximation, the results are compared to the Hartree-Fock approximation, on the one hand, and to the exact solution of the time-(in)dependent Schrödinger equation, on the other hand. In addition, aiming at the possibility of extended time-dependent calculations, the behavior of the generalized Kadanoff-Baym ansatz is discussed.
We show that the nonperturbative transport equations, the so called `Kadanoff-Baym equations', within the non-equilibrium real time Green's function description can be be understood as the ensemble average over stochastic equations of Langevin type. For this we couple a free scalar boson quantum field to an environmental heat bath with some given temperature T. The inherent presence of noise and dissipation related by the fluctuation-dissipation theorem guarantees that the modes or particles become thermally populated on average in the long-time limit. This interpretation leads to a more intuitive physical picture of the process of thermalization and of the interpretation of the Kadanoff-Baym equations. One also immediately understands that the emerging wave equations for long wavelength modes with momenta much smaller than temperature behave nearly as classical fields. We also demonstrate how the problem of so called pinch singularities is resolved by a clear physical necessity of damping within the one-particle propagator. The occurrence of such ill-defined terms arising solely in a strictly perturbative expansion in out of equilibrium quantum field theory has a natural interpretation in analogy to Fermi's golden rule.
The method of nonequilibrium Green functions (NEGFs) constitutes a solid framework to describe closed and open quantum systems. It captures situations far from equilibrium including arbitrary perturbations and correlations - effects higher than first order in the binary interactions. On the contrary, in the absence of external fields, it reduces to the imaginary-time Matsubara formalism. The abilities (and successes) of the method originate from its self-consistency and the conserving character of many-body approximations that are introduced by diagram technique. On this account, NEGFs have, now for a long time, brought insight into the dynamics of nuclear matter, non-ideal quantum gases and (semiconductor) plasmas. However, applications to localized, finite and strongly interacting systems have emerged only within the recent decade. The dynamical properties follow from quantum kinetic equations - the two-time Kadanoff-Baym equations for the one-particle NEGF - the numerical solution of which is the central topic of this thesis. The non-Markovian structure of these equations thereby inhibits an unlimited, gradual propagation of the nonequilibrium Green function: Any self-consistent, future dynamics of the system is tightly linked to the (complete) past by non-local self-energies. Further, the success in obtaining solutions is being diminished if the system under investigation is not isotropic or inhomogeneous and, in addition, the spatial topology (e.g., the charge carrier or spin density) needs to be resolved in time. On top of this, small isolated systems are generally not candidates showing fast decoherence which offers little hope for smooth and well-damped integration kernels. Despite these difficulties, the thesis at hand is devoted to the computation of the two-time NEGF for finite, closed systems of which ensembles of electrons bound by nuclei forming atoms or molecules are the most natural representatives. Here, in the spirit of the well-studied one-dimensional helium atom, the electron dynamics in model atoms and molecules is addressed in ab initio fashion. To render calculations possible in the first place, (i) a novel hybrid representation of the NEGF is introduced based on the conception of finite elements (FE) and the discrete variable representation (DVR), and (ii) a parallel algorithm is developed that allows for an efficient, well scalable distributed-memory computation of the full two-time Green function. The first point attributes plenty of flexibility and makes the method readily adjustable to different Hamiltonians avoiding the need to, by hand or in intricate numerical manner, calculate the whole bunch of matrix elements of one- and two-particle operators. Also, in consequence, it drastically simplifies the evaluation of self-energies. The second point makes the NEGF approach ready for large-scale, high-performance computing facilities, the resources (of computer power: mainly memory!) of which are indispensable for (some of) the calculations presented. The applicability of the developed methods is demonstrated inter alia on the basis of helium, beryllium, hydrogen and lithium hydride modeled in one spatial dimension whereby electron-electron correlations are treated in the second(-order) Born approximation. After a thorough discussion on the self-consistent ground states, the thesis focuses on the electron dynamics in the linear response regime as well as in the presence of strong external fields. Overall, to assess the the performance of the second Born approximation, the results are compared to the Hartree-Fock approximation, on the one hand, and to the exact solution of the time-(in)dependent Schrödinger equation, on the other hand. In addition, aiming at the possibility of extended time-dependent calculations, the behavior of the generalized Kadanoff-Baym ansatz is discussed.