The nonequilibrium dynamics of correlated many-particle systems is of interest in connection with pump–probe experiments on molecular systems and solids, as well as theoretical investigations of ...transport properties and relaxation processes. Nonequilibrium Green’s functions are a powerful tool to study interaction effects in quantum many-particle systems out of equilibrium, and to extract physically relevant information for the interpretation of experiments. We present the open-source software package NESSi (The Non-Equilibrium Systems Simulation package) which allows to perform many-body dynamics simulations based on Green’s functions on the L-shaped Kadanoff–Baym contour. NESSi contains the library libcntr which implements tools for basic operations on these nonequilibrium Green’s functions, for constructing Feynman diagrams, and for the solution of integral and integro-differential equations involving contour Green’s functions. The library employs a discretization of the Kadanoff–Baym contour into time N points and a high-order implementation of integration routines. The total integrated error scales up to O(N−7), which is important since the numerical effort increases at least cubically with the simulation time. A distributed-memory parallelization over reciprocal space allows large-scale simulations of lattice systems. We provide a collection of example programs ranging from dynamics in simple two-level systems to problems relevant in contemporary condensed matter physics, including Hubbard clusters and Hubbard or Holstein lattice models. The libcntr library is the basis of a follow-up software package for nonequilibrium dynamical mean-field theory calculations based on strong-coupling perturbative impurity solvers.
Program Title: NESSi
CPC Library link to program files:http://dx.doi.org/10.17632/973crf9hgd.1
Licensing provisions: MPL v2.0
Programming language: C++, python
External routines/libraries: cmake, eigen3, hdf5 (optional), mpi (optional), omp (optional)
Nature of problem: Solves equations of motion of time-dependent Green’s functions on the Kadanoff–Baym contour.
Solution method: Higher-order solution methods of integral and integro-differential equations on the Kadanoff–Baym contour.
Significance Quantum phase transitions are characterized by a dramatic change of the ground-state behavior; famous examples include the appearance of magnetic order or superconductivity as a function ...of doping in cuprates. In this work, we explore how a system dynamically crosses such a transition and in particular, investigate in detail how coherence emerges when an initially incoherent Mott insulating system enters the superfluid regime. We present results from an experimental study using ultracold atoms in an optical lattice as well as numerical simulations and find a rich behavior beyond the scope of any existing theory. This quantum simulation of a complex many-body system is an important stepping stone for a deeper understanding of the intricate dynamics of quantum phase transitions.
The dynamics of quantum phase transitions pose one of the most challenging problems in modern many-body physics. Here, we study a prototypical example in a clean and well-controlled ultracold atom setup by observing the emergence of coherence when crossing the Mott insulator to superfluid quantum phase transition. In the 1D Bose–Hubbard model, we find perfect agreement between experimental observations and numerical simulations for the resulting coherence length. We, thereby, perform a largely certified analog quantum simulation of this strongly correlated system reaching beyond the regime of free quasiparticles. Experimentally, we additionally explore the emergence of coherence in higher dimensions, where no classical simulations are available, as well as for negative temperatures. For intermediate quench velocities, we observe a power-law behavior of the coherence length, reminiscent of the Kibble–Zurek mechanism. However, we find nonuniversal exponents that cannot be captured by this mechanism or any other known model.
Magnetic nanoparticles are currently the focus of investigation for a wide range of biomedical applications that fall into the categories of imaging, sensing, and therapeutics. A deep understanding ...of nanoparticle magnetization dynamics is fundamental to optimization and further development of these applications. Here, a summary of theoretical models of nanoparticle dynamics is presented, and computational nonequilibrium models are outlined, which currently represent the most sophisticated methods for modeling nanoparticle dynamics. Nanoparticle magnetization response is explored in depth; the effect of applied field amplitude, as well as nanoparticle size, on the resulting rotation mechanism and timescale is investigated. Two applications in biomedicine, magnetic particle imaging and magnetic fluid hyperthermia, are highlighted.
An overview of the magnetism dynamics of magnetic nanoparticles and its relevance to optimizing and further developing biomedical applications is presented, with a specific focus on the applications of magnetic particle imaging and magnetic fluid hyperthermia. A summary of historical and current theoretical and computational models of nanoparticle dynamics is given.
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