Abstract:
We devise a lattice Boltzmann method (LBM) for a matrix-valued quantum Boltzmann equation, with the classical Maxwell distribution replaced by Fermi-Dirac functions. To accommodate the spin density matrix, the distribution functions become 2 x 2 matrix-valued. From an analytic perspective, the efficient, commonly used BGK approximation of the collision operator is valid in the present setting. The numerical scheme could leverage the principles of LBM for simulating complex spin systems, with applications to spintronics.

Abstract:
We devise an efficient algorithm for the symbolic calculation of irreducible angular momentum and spin (LS) eigenspaces within the $n$-fold antisymmetrized tensor product $\wedge^n V_u$, where $n$ is the number of electrons and $u = \mathrm{s}, \mathrm{p}, \mathrm{d},\dots$ denotes the atomic subshell. This is an essential step for dimension reduction in configuration-interaction (CI) methods applied to atomic many-electron quantum systems. The algorithm relies on the observation that each $L_z$ eigenstate with maximal eigenvalue is also an $\boldsymbol{L}^2$ eigenstate (equivalently for $S_z$ and $\boldsymbol{S}^2$), as well as the traversal of LS eigenstates using the lowering operators $L_-$ and $S_-$. Iterative application to the remaining states in $\wedge^n V_u$ leads to an implicit simultaneous diagonalization. A detailed complexity analysis for fixed $n$ and increasing subshell number $u$ yields run time $\mathcal{O}(u^{3n-2})$. A symbolic computer algebra implementation is available online.

Abstract:
This paper introduces the FermiFab toolbox for many-particle quantum systems. It is mainly concerned with the representation of (symbolic) fermionic wavefunctions and the calculation of corresponding reduced density matrices (RDMs). The toolbox transparently handles the inherent antisymmetrization of wavefunctions and incorporates the creation/annihilation formalism. Thus, it aims at providing a solid base for a broad audience to use fermionic wavefunctions with the same ease as matrices in Matlab, say. Leveraging symbolic computation, the toolbox can greatly simply tedious pen-and-paper calculations for concrete quantum mechanical systems, and serves as "sandbox" for theoretical hypothesis testing. FermiFab (including full source code) is freely available as a plugin for both Matlab and Mathematica.

Abstract:
We study the equilibrium time correlations for the conserved fields of classical anharmonic chains and argue that their dynamic correlator can be predicted on the basis of nonlinear fluctuating hydrodynamics. In fact our scheme is more general and would cover also other one-dimensional hamiltonian systems, for example classical and quantum fluids. Fluctuating hydrodynamics is a nonlinear system of conservation laws with noise. For a single mode it is equivalent to the noisy Burgers equation, for which explicit solutions are available. Our focus is the case of several modes. No exact solutions have been found so far and we rely on a one-loop approximation. The resulting mode-coupling equations have a quadratic memory kernel and describe the time evolving 3 x 3 correlator matrix of the locally conserved fields. Long time asymptotics is computed analytically and finite time properties are obtained through a numerical simulation of the mode-coupling equations.

Abstract:
We study the total current correlations for anharmonic chains in thermal equilibrium, putting forward predictions based on the second moment sum rule and on nonlinear fluctuating hydrodynamics. We compare with molecular dynamics simulations for hard collision models. For the first time we investigate the full statistics of time-integrated currents. Generically such a quantity has Gaussian statistics on a scale $\sqrt{t}$. But if the time integration has its endpoint at a moving sound peak, then the fluctuations are suppressed and only of order $t^{1/3}$. The statistics is governed by the Baik-Rains distribution, known already from the fluctuating Burgers equation.

Abstract:
While originally discovered in the context of the Gaussian Unitary Ensemble, the Tracy-Widom distribution also rules the height fluctuations of growth processes. This suggests that there might be other nonequilibrium processes in which the Tracy-Widom distribution plays an important role. In our contribution we study one-dimensional systems with domain wall initial conditions. For an appropriate choice of parameters the profile develops a rarefaction wave, while maintaining the initial equilibrium states far to the left and right, which thus serve as infinitely extended thermal reservoirs. For two distinct model systems we will demonstrate that the properly projected time-integrated current has a deterministic contribution, linear in time $t$, and fluctuations of size $t^{1/3}$ with a Tracy-Widom distributed random amplitude.

Abstract:
As recently proposed, the long-time behavior of equilibrium time-correlation functions for one-dimensional systems are expected to be captured by a nonlinear extension of fluctuating hydrodynamics. We outline the predictions from the theory aimed at the comparison with molecular dynamics. We report on numerical simulations of a fluid with a hard-shoulder potential and of a hard-point gas with alternating masses. These models have in common that the collision time is zero and their dynamics amounts to iterating collision by collision. The theory is well confirmed, with the twist that the non-universal coefficients are still changing at longest accessible times.

Abstract:
We develop an efficient algorithm for a spatially inhomogeneous matrix-valued quantum Boltzmann equation derived from the Hubbard model. The distribution functions are $2 \times 2$ matrix-valued to accommodate the spin degree of freedom, and the scalar quantum Boltzmann equation is recovered as special case when all matrices are proportional to the identity. We use Fourier discretization and fast Fourier transform to efficiently evaluate the collision kernel with spectral accuracy, and numerically investigate periodic, Dirichlet and Maxwell boundary conditions. Model simulations quantify the convergence to local and global thermal equilibrium.

Abstract:
We study equilibrium time correlations for the discrete nonlinear Schr\"odinger equation on a one-dimensional lattice and unravel three dynamical regimes. There is a high temperature regime with density and energy as the only two conserved fields. Their correlations have zero velocity and spread diffusively. In the low temperature regime umklapp processes are rare with the consequence that phase differences appear as an additional (almost) conserved field. In an approximation where all umklapp is suppressed, while the equilibrium state remains untouched, one arrives at an anharmonic chain. Using the method of nonlinear fluctuating hydrodynamics we establish that the DNLS equilibrium time correlations have the same signature as a generic anharmonic chain, in particular KPZ broadening for the sound peaks and L\'evy 5/3 broadening for the heat peak. In the, so far not sharply defined, ultra-low temperature regime the integrability of the dynamics becomes visible. As an illustration we simulate the completely integrable Ablowitz-Ladik model and confirm ballistic broadening of the time correlations.

Abstract:
The many-body Coulomb repulsive energy of strictly correlated electrons provides direct information of the exact Hohenberg-Kohn exchange-correlation functional in the strong interaction limit. Until now the treatment of strictly correlated electrons is based on the calculation of co-motion functions with the help of semi-analytic formulations. This procedure is system specific and has been limited to spherically symmetric atoms and strictly 1D systems. We develop a nested optimization method which solves the Kantorovich dual problem directly, and thus facilitates a general treatment of strictly correlated electrons for systems including atoms and small molecules.