Andreas Alvermann

The kernel polynomial method

Efficient and stable algorithms for the calculation of spectral quantities and correlation functions are some of the key tools in computational condensed matter physics. In this article we review basic properties and recent developments of Chebyshev expansion based algorithms and the Kernel Polynomial Method. Characterized by a resource consumption that scales linearly with the problem dimension these methods enjoyed growing popularity over the last decade and found broad application not only in physics. Representative examples from the fields of disordered systems, strongly correlated electrons, electron-phonon interaction, and quantum spin systems we discuss in detail. In addition, we illustrate how the Kernel Polynomial Method is successfully embedded into other numerical techniques, such as Cluster Perturbation Theory or Monte Carlo simulation.

High-order commutator-free exponential time-propagation of driven quantum systems

We discuss the numerical solution of the Schrodinger equation with a time-dependent Hamilton operator using commutator-free time-propagators. These propagators are constructed as products of exponentials of simple weighted sums of the Hamilton operator. Owing to their exponential form they strictly preserve the unitarity of time-propagation. The absence of commutators or other computationally involved operations allows for straightforward implementation and application also to large scale and sparse matrix problems. We explain the derivation of commutator-free exponential time-propagators in the context of the Magnus expansion, and provide optimized propagators up to order eight. An extensive theoretical error analysis is presented together with practical efficiency tests for different problems. Issues of practical implementation, in particular the use of the Krylov technique for the calculation of exponentials, are discussed. We demonstrate for two advanced examples, the hydrogen atom in an electric field and pumped systems of multiple interacting two-level systems or spins that this approach enables fast and accurate computations.

Sparse polynomial space approach to dissipative quantum systems: application to the sub-ohmic spin-boson model.

We propose a general numerical approach to open quantum systems with a coupling to bath degrees of freedom. The technique combines the methodology of polynomial expansions of spectral functions with the sparse grid concept from interpolation theory. Thereby we construct a Hilbert space of moderate dimension to represent the bath degrees of freedom, which allows us to perform highly accurate and efficient calculations of static, spectral, and dynamic quantities using standard exact diagonalization algorithms. The strength of the approach is demonstrated for the phase transition, critical behavior, and dissipative spin dynamics in the spin-boson model.

Route to chaos in optomechanics.

We establish the emergence of chaotic motion in optomechanical systems. Chaos appears at negative detuning for experimentally accessible values of the pump power and other system parameters. We describe the sequence of period-doubling bifurcations that leads to chaos and state the experimentally observable signatures in the optical spectrum. In addition to the semiclassical dynamics, we analyze the possibility of chaotic motion in the quantum regime. We find that quantum mechanics protects the optomechanical system against irregular dynamics, such that simple periodic orbits reappear and replace the classically chaotic motion. In this way observation of the dynamical signatures makes it possible to pin down the crossover from quantum to classical mechanics.

Quantum phase transition in the Dicke model with critical and noncritical entanglement

We study the quantum phase transition of the Dicke model in the classical oscillator limit, where it occurs already for finite spin length. In contrast to the classical spin limit, for which spin-oscillator entanglement diverges at the transition, entanglement in the classical oscillator limit remains small. We derive the quantum phase transition with identical critical behavior in the two classical limits and explain the differences with respect to quantum fluctuations around the mean-field ground state through an effective model for the oscillator degrees of freedom. With numerical data for the full quantum model we study convergence to the classical limits. We contrast the classical oscillator limit with the dual limit of a high frequency oscillator, where the spin degrees of freedom are described by the Lipkin-Meshkov-Glick model. An alternative limit can be defined for the Rabi case of spin length one-half, in which spin frequency renormalization replaces the quantum phase transition.

Polarons and slow quantum phonons

We describe the formation and properties of Holstein polarons in the entire parameter regime. Our presentation focuses on the polaron mass and radius, which we obtain with an improved numerical technique. It is based on the combination of variational exact diagonalization with an improved construction of phonon states, providing results even for the strong coupling adiabatic regime. In particular we can describe the formation of large and heavy adiabatic polarons. A comparison of the polaron mass for the one and three dimensional situation explains how the different properties in the static oscillator limit determine the behavior in the adiabatic regime. The transport properties of large and small polarons are characterized by the f-sum rule and the optical conductivity. Our calculations are approximation-free and have negligible numerical error. This allows us to give a conclusive and impartial description of polaron formation. We finally discuss the implications of our results for situations beyond the Holstein model.

Increasing the Performance of the Jacobi--Davidson Method by Blocking

Block variants of the Jacobi--Davidson method for computing a few eigenpairs of a large sparse matrix are known to improve the robustness of the standard algorithm when it comes to computing multiple or clustered eigenvalues. In practice, however, they are typically avoided because the total number of matrix-vector operations increases. In this paper we present the implementation of a block Jacobi--Davidson solver. By detailed performance engineering and numerical experiments we demonstrate that the increase in operations is typically more than compensated by performance gains through better cache usage on modern CPUs, resulting in a method that is both more efficient and robust than its single vector counterpart. The steps to be taken to achieve a block speedup involve both kernel optimizations for sparse matrix and block vector operations, and algorithmic choices to allow using blocked operations in most parts of the computation. We discuss the aspect of avoiding synchronization in the algorithm and sho...

Nonequilibrium transport through molecular junctions in the quantum regime

We consider a quantum dot, affected by a local vibrational mode and contacted to macroscopic leads, in the non-equilibrium steady-state regime. We apply a variational Lang-Firsov transformation and solve the equations of motion of the Green functions in the Kadanoff-Baym formalism up to second order in the interaction coefficients. The variational determination of the transformation parameter through minimization of the thermodynamic potential allows us to calculate the electron/polaron spectral function and conductance for adiabatic to anti-adiabatic phonon frequencies and weak to strong electron-phonon couplings. We investigate the qualitative impact of the quasi-particle renormalization on the inelastic electron tunneling spectroscopy signatures and discuss the possibility of a polaron induced negative differential conductance. In the high-voltage regime we find that the polaron level follows the lead chemical potential to enhance resonant transport.

Phonon affected transport through molecular quantum dots

To describe the interaction of molecular vibrations with electrons at a quantum dot contacted to metallic leads, we extend an analytical approach that we previously developed for the many-polaron problem. Our scheme is based on an incomplete variational Lang-Firsov transformation, combined with a perturbative calculation of the electron-phonon self-energy in the framework of generalized Matsubara functions. This allows us to describe the system at weak-to-strong coupling and intermediate-to-large phonon frequencies. We present results for the quantum dot spectral function and for the kinetic coefficient that characterizes the electron transport through the dot. With these results we critically examine the strengths and limitations of our approach, and discuss the properties of the molecular quantum dot in the context of polaron physics. We place particular emphasis on the importance of corrections to the concept of an anti-adiabatic dot polaron suggested by the complete Lang-Firsov transformation.

Anderson localization in strongly coupled disordered electron–phonon systems

Based on the statistical dynamic mean-field theory, we investigate, in a generic model for a strongly coupled disordered electron–phonon system, the competition between polaron formation and Anderson localization. The statistical dynamic mean-field approximation maps the lattice problem to an ensemble of self-consistently embedded impurity problems. It is a probabilistic approach, focusing on the distribution instead of the average values for observables of interest. We solve the self-consistent equations of the theory with a Monte Carlo sampling technique, representing distributions for random variables by random samples, and discuss various ways to determine mobility edges from the random sample for the local Green function. Specifically, we give, as a function of the ‘polaron parameters’, such as adiabaticity and electron–phonon coupling constants, a detailed discussion of the localization properties of a single polaron, using a bare electron as a reference system.