Status and Future Perspectives for Lattice Gauge Theory Calculations to the Exascale and Beyond

In this and a set of companion whitepapers, the USQCD Collaboration lays out a program of science and computing for lattice gauge theory. These whitepapers describe how calculation using lattice QCD (and other gauge theories) can aid the interpretation of ongoing and upcoming experiments in particle and nuclear physics, as well as inspire new ones.Comment: 44 pages. 1 of USQCD whitepapers

Simulating the weak death of the neutron in a femtoscale universe with near-Exascale computing

The fundamental particle theory called Quantum Chromodynamics (QCD) dictates everything about protons and neutrons, from their intrinsic properties to interactions that bind them into atomic nuclei. Quantities that cannot be fully resolved through experiment, such as the neutron lifetime (whose precise value is important for the existence of light-atomic elements that make the sun shine and life possible), may be understood through numerical solutions to QCD. We directly solve QCD using Lattice Gauge Theory and calculate nuclear observables such as neutron lifetime. We have developed an improved algorithm that exponentially decreases the time-to solution and applied it on the new CORAL supercomputers, Sierra and Summit. We use run-time autotuning to distribute GPU resources, achieving 20% performance at low node count. We also developed optimal application mapping through a job manager, which allows CPU and GPU jobs to be interleaved, yielding 15% of peak performance when deployed across large fractions of CORAL.Comment: 2018 Gordon Bell Finalist: 9 pages, 9 figures; v2: fixed 2 typos and appended acknowledgement

Nonequilibrium dynamical mean-field calculations based on the non-crossing approximation and its generalizations

We solve the impurity problem which arises within nonequilibrium dynamical mean-field theory for the Hubbard model by means of a self-consistent perturbation expansion around the atomic limit. While the lowest order, known as the non-crossing approximation (NCA), is reliable only when the interaction U is much larger than the bandwidth, low-order corrections to the NCA turn out to be sufficient to reproduce numerically exact Monte Carlo results in a wide parameter range that covers the insulating phase and the metal-insulator crossover regime at not too low temperatures. As an application of the perturbative strong-coupling impurity solver we investigate the response of the double occupancy in the Mott insulating phase of the Hubbard model to a dynamical change of the interaction or the hopping, a technique which has been used as a probe of the Mott insulating state in ultracold fermionic gases.Comment: 14 pages, 9 figure

Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials

We implemented the charge self-consistent combination of Density Functional Theory and Dynamical Mean Field Theory (DMFT) in two full-potential methods, the Augmented Plane Wave and the Linear Muffin-Tin Orbital methods. We categorize the commonly used projection methods in terms of the causality of the resulting DMFT equations and the amount of partial spectral weight retained. The detailed flow of the Dynamical Mean Field algorithm is described, including the computation of response functions such as transport coefficients. We discuss the implementation of the impurity solvers based on hybridization expansion and an analytic continuation method for self-energy. We also derive the formalism for the bold continuous time quantum Monte Carlo method. We test our method on a classic problem in strongly correlated physics, the isostructural transition in Ce metal. We apply our method to the class of heavy fermion materials CeIrIn_5, CeCoIn_5 and CeRhIn_5 and show that the Ce 4f electrons are more localized in CeRhIn_5 than in the other two, a result corroborated by experiment. We show that CeIrIn_5 is the most itinerant and has a very anisotropic hybridization, pointing mostly towards the out-of-plane In atoms. In CeRhIn_5 we stabilized the antiferromagnetic DMFT solution below 3K, in close agreement with the experimental N\'eel temperature.Comment: The implementation of Bold-CTQMC added and some test of the method adde

How to compute Green's Functions for entire Mass Trajectories within Krylov Solvers

The availability of efficient Krylov subspace solvers play a vital role for the solution of a variety of numerical problems in computational science. Here we consider lattice field theory. We present a new general numerical method to compute many Green's functions for complex non-singular matrices within one iteration process. Our procedure applies to matrices of structure $A=D-m$, with $m$ proportional to the unit matrix, and can be integrated within any Krylov subspace solver. We can compute the derivatives $x^{(n)}$ of the solution vector $x$ with respect to the parameter $m$ and construct the Taylor expansion of $x$ around $m$. We demonstrate the advantages of our method using a minimal residual solver. Here the procedure requires $1$ intermediate vector for each Green's function to compute. As real life example, we determine a mass trajectory of the Wilson fermion matrix for lattice QCD. Here we find that we can obtain Green's functions at all masses $\geq m$ at the price of one inversion at mass $m$.Comment: 11 pages, 2 eps-figures, needs epsf.st