A fully-nonlocal energy-based formulation and high-performance realization of the quasicontinuum method

The quasicontinuum (QC) method was introduced to coarse-grain crystalline atomic ensembles in order to bridge the scales from individual atoms to the micro- and mesoscales. Though many QC formulations have been proposed with varying characteristics and capabilities, a crucial cornerstone of all QC techniques is the concept of summation rules, which attempt to efficiently approximate the total Hamiltonian of a crystalline atomic ensemble by a weighted sum over a small subset of atoms. In this work we propose a novel, fully-nonlocal, energy-based formulation of the QC method with support for legacy and new summation rules through a general energy-sampling scheme. Our formulation does not conceptually differentiate between atomistic and coarse-grained regions and thus allows for seamless bridging without domain-coupling interfaces. Within this structure, we introduce a new class of summation rules which leverage the affine kinematics of this QC formulation to most accurately integrate thermodynamic quantities of interest. By comparing this new class of summation rules to commonly-employed rules through analysis of energy and spurious force errors, we find that the new rules produce no residual or spurious force artifacts in the large-element limit under arbitrary affine deformation, while allowing us to seamlessly bridge to full atomistics. We verify that the new summation rules exhibit significantly smaller force artifacts and energy approximation errors than all comparable previous summation rules through a comprehensive suite of examples with spatially non-uniform QC discretizations in two and three dimensions. Due to the unique structure of these summation rules, we also use the new formulation to study scenarios with large regions of free surface, a class of problems previously out of reach of the QC method. Lastly, we present the key components of a high-performance, distributed-memory realization of the new method, including a novel algorithm for supporting unparalleled levels of deformation. Overall, this new formulation and implementation allows us to efficiently perform simulations containing an unprecedented number of degrees of freedom with low approximation error.

Geometric elasticity for graphics, simulation, and computation

We develop new algorithms which combine the rigorous theory of mathematical elasticity with the geometric underpinnings and computational attractiveness of modern tools in geometry processing. We develop a simple elastic energy based on the Biot strain measure, which improves on state-of-the-art methods in geometry processing. We use this energy within a constrained optimization problem to, for the first time, provide surface parameterization tools which guarantee injectivity and bounded distortion, are user-directable, and which scale to large meshes. With the help of some new generalizations in the computation of matrix functions and their derivative, we extend our methods to a large class of hyperelastic stored energy functions quadratic in piecewise analytic strain measures, including the Hencky (logarithmic) strain, opening up a wide range of possibilities for robust and efficient nonlinear elastic simulation and geometry processing by elastic analogy.

Storm track response to perturbations in climate

This thesis advances our understanding of midlatitude storm tracks and how they respond to perturbations in the climate system. The midlatitude storm tracks are regions of maximal turbulent kinetic energy in the atmosphere. Through them, the bulk of the atmospheric transport of energy, water vapor, and angular momentum occurs in midlatitudes. Therefore, they are important regulators of climate, controlling basic features such as the distribution of surface temperatures, precipitation, and winds in midlatitudes. Storm tracks are robustly projected to shift poleward in global-warming simulations with current climate models. Yet the reasons for this shift have remained unclear. Here we show that this shift occurs even in extremely idealized (but still three-dimensional) simulations of dry atmospheres. We use these simulations to develop an understanding of the processes responsible for the shift and develop a conceptual model that accounts for it.

We demonstrate that changes in the convective static stability in the deep tropics alone can drive remote shifts in the midlatitude storm tracks. Through simulations with a dry idealized general circulation model (GCM), midlatitude storm tracks are shown to be located where the mean available potential energy (MAPE, a measure of the potential energy available to be converted into kinetic energy) is maximal. As the climate varies, even if only driven by tropical static stability changes, the MAPE maximum shifts primarily because of shifts of the maximum of near-surface meridional temperature gradients. The temperature gradients shift in response to changes in the width of the tropical Hadley circulation, whose width is affected by the tropical static stability. Storm tracks generally shift in tandem with shifts of the subtropical terminus of the Hadley circulation.

We develop a one-dimensional diffusive energy-balance model that links changes in the Hadley circulation to midlatitude temperature gradients and so to the storm tracks. It is the first conceptual model to incorporate a dynamical coupling between the tropical Hadley circulation and midlatitude turbulent energy transport. Numerical and analytical solutions of the model elucidate the circumstances of when and how the storm tracks shift in tandem with the terminus of the Hadley circulation. They illustrate how an increase of only the convective static stability in the deep tropics can lead to an expansion of the Hadley circulation and a poleward shift of storm tracks.

The simulations with the idealized GCM and the conceptual energy-balance model demonstrate a clear link between Hadley circulation dynamics and midlatitude storm track position. With the help of the hierarchy of models presented in this thesis, we obtain a closed theory of storm track shifts in dry climates. The relevance of this theory for more realistic moist climates is discussed.