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Dissipative quantum mechanics using GENERIC
Pure quantum mechanics can be formulated as a Hamiltonian system in terms of the density matrix. Dissipative effects are modeled via coupling to a macroscopic system, where the coupling operators act via commutators. Following Öttinger (2010) we use the GENERIC framework (General Equations for Non-Equilibrium Reversible Irreversible Coupling) to construct thermodynamically consistent evolution equations as a sum of a Hamiltonian and a gradient-flow contribution, which satisfy a particular non-interaction condition:
On the Darwin--Howie--Whelan equations for the scattering of fast electrons described by the Schrödinger equation
The Darwin-Howie-Whelan equations are commonly used to describe and simulate the scattering of fast electrons in transmission electron microscopy. They are a system of infinitely many envelope functions, derived from the Schrödinger equation. However, for the simulation of images only a finite set of envelope functions is used, leading to a system of ordinary differential equations in thickness direction of the specimen. We study the mathematical structure of this system and provide error estimates to evaluate the accuracy of special approximations, like the two-beam and the systematic-row approximation.
On thermodynamical couplings of quantum mechanics and macroscopic systems
Pure quantum mechanics can be formulated as a Hamiltonian system in terms of the Liouville equation for the density matrix. Dissipative effects are modeled via coupling to a macroscopic system, where the coupling operators act via commutators. Following Öttinger (2010) we use the GENERIC framework to construct thermodynamically consistent evolution equations as a sum of a Hamiltonian and a gradient-flow contribution, which satisfy a particular non-interaction condition: q̇ = J(q)DE(q) + K(q)DS(q). We give three applications of the theory. First, we consider a finite-dimensional quantum system that is coupled to a finite number of simple heat baths, each of which is described by a scalar temperature variable. Second, we model quantum system given by a one-dimensional Schrödinger operator connected to a onedimensional heat equation on the left and on the right. Finally, we consider thermoopto-electronics, where the Maxwell-Bloch system of optics is coupled to the energydrift-diffusion system for semiconductor electronics.