Publications

We present efficient methods for Brillouin zone integration with a non-zero but possibly very small broadening factor η, focusing on cases in which downfolded Hamiltonians can be evaluated efficiently using Wannier interpolation. We describe robust, high-order accurate algorithms automating convergence to a user-specified error tolerance ε, emphasizing an efficient computational scaling with respect to η. After analyzing the standard equispaced integration method, applicable in the case of large broadening, we describe a simple iterated adaptive integration algorithm effective in the small η regime. Its computational cost scales as \(\)(log3(η−1)) as η→0+ in three dimensions, as opposed to \(\)(η−3) for equispaced integration. We argue that, by contrast, tree-based adaptive integration methods scale only as \(\)(log(η−1)/η2) for typical Brillouin zone integrals. In addition to its favorable scaling, the iterated adaptive algorithm is straightforward to implement, particularly for integration on the irreducible Brillouin zone, for which it avoids the tetrahedral meshes required for tree-based schemes. We illustrate the algorithms by calculating the spectral function of SrVO3 with broadening on the meV scale.

The acoustic inverse obstacle scattering problem consists of determining the shape of a domain from measurements of the scattered far field due to some set of incident fields (probes). For a penetrable object with known sound speed, this can be accomplished by treating the boundary alone as an unknown curve. Alternatively, one can treat the entire object as unknown and use a more general volumetric representation, without making use of the known sound speed. Both lead to strongly nonlinear and nonconvex optimization problems for which recursive linearization provides a useful framework for numerical analysis. After extending our shape optimization approach developed earlier for impenetrable bodies, we carry out a systematic study of both methods and compare their performance on a variety of examples. Our findings indicate that the volumetric approach is more robust, even though the number of degrees of freedom is significantly larger. We conclude with a discussion of this phenomenon and potential directions for further research.

We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with Quantum Monte Carlo forces and energies. Besides the HCP and C2/c-24 phases, we find two new stable phases both with molecular centers in the Fmmm-4 structure, separated by a molecular orientation transition with temperature. The high temperature isotropic Fmmm-4 phase has a reentrant melting line with a maximum at higher temperature (1450K at 150GPa) than previously estimated and crosses the liquid-liquid transition line around 1200K and 200GPa.

We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with Quantum Monte Carlo forces and energies. Besides the HCP and C2/c-24 phases, we find two new stable phases both with molecular centers in the Fmmm-4 structure, separated by a molecular orientation transition with temperature. The high temperature isotropic Fmmm-4 phase has a reentrant melting line with a maximum at higher temperature (1450K at 150GPa) than previously estimated and crosses the liquid-liquid transition line around 1200K and 200GPa.

This is a handbook of simple proofs of the convergence of gradient and stochastic gradient descent type methods. We consider functions that are Lipschitz, smooth, convex, strongly convex, and/or Polyak-Łojasiewicz functions. Our focus is on

Recent experiments have revealed that neural population codes in many brain areas continuously change even when animals have fully learned and stably perform their tasks. This representational ‘drift’naturally leads to questions about its causes, dynamics and functions. Here we explore the hypothesis that neural representations optimize a representational objective with a degenerate solution space, and noisy synaptic updates drive the network to explore this (near-)optimal space causing representational drift. We illustrate this idea and explore its consequences in simple, biologically plausible Hebbian/anti-Hebbian network models of representation learning. We find that the drifting receptive fields of individual neurons can be characterized by a coordinated random walk, with effective diffusion constants depending on various parameters such as learning rate, noise amplitude and input statistics. Despite such drift, the representational similarity of population codes is stable over time. Our model recapitulates experimental observations in the hippocampus and posterior parietal cortex and makes testable predictions that can be probed in future experiments.

We present an efficient method for propagating the time-dependent Kohn–Sham equations in free space, based on the recently introduced Fourier contour deformation (FCD) approach. For potentials which are constant outside a bounded domain, FCD yields a high-order accurate numerical solution of the time-dependent Schrödinger equation directly in free space, without the need for artificial boundary conditions. Of the many existing artificial boundary condition schemes, FCD is most similar to an exact nonlocal transparent boundary condition, but it works directly on Cartesian grids in any dimension, and runs on top of the fast Fourier transform rather than fast algorithms for the application of nonlocal history integral operators. We adapt FCD to time-dependent density functional theory (TDDFT), and describe a simple algorithm to smoothly and automatically truncate long-range Coulomb-like potentials to a time-dependent constant outside of a bounded domain of interest, so that FCD can be used. This approach eliminates errors originating from the use of artificial boundary conditions, leaving only the error of the potential truncation, which is controlled and can be systematically reduced. The method enables accurate simulations of ultrastrong nonlinear electronic processes in molecular complexes in which the interference between bound and continuum states is of paramount importance. We demonstrate results for many-electron TDDFT calculations of absorption and strong field photoelectron spectra for one and two-dimensional models, and observe a significant reduction in the size of the computational domain required to achieve high quality results, as compared with the popular method of complex absorbing potentials.

The quest for primordial B-modes in the cosmic microwave background has emphasized the need for refined models of the Galactic dust foreground. Here we aim at building a realistic statistical model of the multifrequency dust emission from a single example. We introduce a generic methodology relying on microcanonical gradient descent models conditioned by an extended family of wavelet phase harmonic (WPH) statistics. To tackle the multichannel aspect of the data, we define cross-WPH statistics, quantifying non-Gaussian correlations between maps. Our data-driven methodology could apply to various contexts, and we have updated the software PyWPH, on which this work relies, accordingly. Applying this to dust emission maps built from a magnetohydrodynamics simulation, we construct and assess two generative models: (1) a (I, E, B) multi-observable input, and (2) a {I

We consider when a sparse nonnegative matrix \(\mathbf{S}\) can be recovered, via an elementwise nonlinearity, from a real-valued matrix~ \(\mathbf{S}\) of significantly lower rank. Of particular interest is the setting where the positive elements of \( \mathbf{S}\) encode the similarities of nearby points on a low dimensional manifold. The recovery can then be posed as a problem in manifold learning---in this case, how to learn a norm-preserving and neighborhood-preserving mapping of high dimensional inputs into a lower dimensional space. We describe an algorithm for this problem based on a generalized low-rank decomposition of sparse matrices. This decomposition has the interesting property that it can be encoded by a neural network with one layer of rectified linear units; since the algorithm discovers this encoding, it can also be viewed as a layerwise primitive for deep learning. The algorithm regards the inputs \(\mathbf{x}_i|)\) and \(\mathbf{x}_j\)\) as similar whenever the cosine of the angle between them exceeds some threshold \(\tau\in(0,1)\). Given this threshold, the algorithm attempts to discover a mapping \(\mathbf{x}_i\mapsto\mathbf{y}_i\) by matching the elements of two sparse matrices; in particular, it seeks a mapping for which \(\mathbf{S}=\max(0,\mathbf{L})\), where \(S_{ij} = \max(0,\mathbf{x}_i\cdot\mathbf{x}_j - \tau\|\mathbf{x}_i\|\|\mathbf{x}_j\|)\) and \(L_{ij} = \mathbf{y}_i\cdot\mathbf{y}_j - \tau\|\mathbf{y}_i\|\|\mathbf{y}_j\|\). We apply the algorithm to data sets where vector magnitudes and small cosine distances have interpretable meanings (e.g., the brightness of an image, the similarity to other words). On these data sets, the algorithm is able to discover much lower dimensional representations that preserve these meanings

We consider the analysis of singular waveguides separating insulating phases in two-space dimensions. The insulating domains are modeled by a massive Schrödinger equation and the singular waveguide by appropriate jump conditions along the one-dimensional interface separating the insulators. We present an integral formulation of the problem and analyze its mathematical properties. We also implement a fast multipole and sweeping-accelerated iterative algorithm for solving the integral equations, and demonstrate numerically the fast convergence of this method. Several numerical examples of solutions and scattering effects illustrate our theory.