Improved recursive Green's function formalism for quasi one-dimensional systems with realistic defects

We derive an improved version of the recursive Green's function formalism (RGF), which is a standard tool in the quantum transport theory. We consider the case of disordered quasi one-dimensional materials where the disorder is applied in form of randomly distributed realistic defects, leading to partly periodic Hamiltonian matrices. The algorithm accelerates the common RGF in the recursive decimation scheme, using the iteration steps of the renormalization decimation algorithm. This leads to a smaller effective system, which is treated using the common forward iteration scheme. The computational complexity scales linearly with the number of defects, instead of linearly with the total system length for the conventional approach. We show that the scaling of the calculation time of the Green's function depends on the defect density of a random test system. Furthermore, we discuss the calculation time and the memory requirement of the whole transport formalism applied to defective carbon nanotubes

Hierarchical modeling of molecular energies using a deep neural network

We introduce the Hierarchically Interacting Particle Neural Network (HIP-NN) to model molecular properties from datasets of quantum calculations. Inspired by a many-body expansion, HIP-NN decomposes properties, such as energy, as a sum over hierarchical terms. These terms are generated from a neural network--a composition of many nonlinear transformations--acting on a representation of the molecule. HIP-NN achieves state-of-the-art performance on a dataset of 131k ground state organic molecules, and predicts energies with 0.26 kcal/mol mean absolute error. With minimal tuning, our model is also competitive on a dataset of molecular dynamics trajectories. In addition to enabling accurate energy predictions, the hierarchical structure of HIP-NN helps to identify regions of model uncertainty

Efficient Learning of a One-dimensional Density Functional Theory

Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In addition, the computational result---energy and charge density distribution of the ground state---is useful for electronic properties of solids mostly when reduced to a band structure interpretation based on the Kohn-Sham approach. Here, we demonstrate how machine learning algorithms can help to free density functional theory from these limitations. We study a theory of spinless fermions on a one-dimensional lattice. The density functional is implicitly represented by a neural network, which predicts, besides the ground-state energy and density distribution, density-density correlation functions. At no point do we require a band structure interpretation. The training data, obtained via exact diagonalization, feeds into a learning scheme inspired by active learning, which minimizes the computational costs for data generation. We show that the network results are of high quantitative accuracy and, despite learning on random potentials, capture both symmetry-breaking and topological phase transitions correctly.Comment: 5 pages, 3 figures; 4+ pages appendi

hp-adaptive discontinuous Galerkin solver for elliptic equations in numerical relativity

A considerable amount of attention has been given to discontinuous Galerkin methods for hyperbolic problems in numerical relativity, showing potential advantages of the methods in dealing with hydrodynamical shocks and other discontinuities. This paper investigates discontinuous Galerkin methods for the solution of elliptic problems in numerical relativity. We present a novel hp-adaptive numerical scheme for curvilinear and non-conforming meshes. It uses a multigrid preconditioner with a Chebyshev or Schwarz smoother to create a very scalable discontinuous Galerkin code on generic domains. The code employs compactification to move the outer boundary near spatial infinity. We explore the properties of the code on some test problems, including one mimicking Neutron stars with phase transitions. We also apply it to construct initial data for two or three black holes

The Effect of Integrating Travel Time

This contribution demonstrates the potential gain for the quality of results in a simulation of pedestrians when estimated remaining travel time is considered as a determining factor for the movement of simulated pedestrians. This is done twice: once for a force-based model and once for a cellular automata-based model. The results show that for the (degree of realism of) simulation results it is more relevant if estimated remaining travel time is considered or not than which modeling technique is chosen -- here force-based vs. cellular automata -- which normally is considered to be the most basic choice of modeling approach.Comment: preprint of Pedestrian and Evacuation 2012 conference (PED2012) contributio

Clock Quantum Monte Carlo: an imaginary-time method for real-time quantum dynamics

In quantum information theory, there is an explicit mapping between general unitary dynamics and Hermitian ground state eigenvalue problems known as the Feynman-Kitaev Clock. A prominent family of methods for the study of quantum ground states are quantum Monte Carlo methods, and recently the full configuration interaction quantum Monte Carlo (FCIQMC) method has demonstrated great promise for practical systems. We combine the Feynman-Kitaev Clock with FCIQMC to formulate a new technique for the study of quantum dynamics problems. Numerical examples using quantum circuits are provided as well as a technique to further mitigate the sign problem through time-dependent basis rotations. Moreover, this method allows one to combine the parallelism of Monte Carlo techniques with the locality of time to yield an effective parallel-in-time simulation technique

Transition temperature and the equation of state from lattice QCD, Wuppertal-Budapest results

The QCD transition is studied on lattices up to $N_t=16$. The chiral condensate is presented as a function of the temperature, and the corresponding transition temperature is extracted. The equation of state is determined on lattices with $N_t=6,8,10$ and at some temperature values with $N_t=12$. The pressure and the trace anomaly are presented as functions of the temperature in the range 100 ...1000 MeV . Using the same configurations we determine the continuum extrapolated phase diagram of QCD on the $\mu-T$ plane for small to moderate chemical potentials. Two transition lines are defined with two quantities, the chiral condensate and the strange quark number susceptibility.Comment: 4 pages, 2 figures, Proceedings for Quark Matter 201