Publications

A common problem in cosmology is to integrate the product of two or more spherical Bessel functions (sBFs) with different configuration-space arguments against the power spectrum or its square, weighted by powers of wavenumber. Naively computing them scales as $N_{\rm g}^{p+1}$ with $p$ the number of configuration space arguments and $N_{\rm g}$ the grid size, and they cannot be done with Fast Fourier Transforms (FFTs). Here we show that by rewriting the sBFs as sums of products of sine and cosine and then using the product to sum identities, these integrals can then be performed using 1-D FFTs with $N_{\rm g} \log N_{\rm g}$ scaling. This "rotation" method has the potential to accelerate significantly a number of calculations in cosmology, such as perturbation theory predictions of loop integrals, higher order correlation functions, and analytic templates for correlation function covariance matrices. We implement this approach numerically both in a free-standing, publicly-available \textsc{Python} code and within the larger, publicly-available package \texttt{mcfit}. The rotation method evaluated with direct integrations already offers a factor of 6-10$\times$ speed-up over the naive approach in our test cases. Using FFTs, which the rotation method enables, then further improves this to a speed-up of $\sim$$1000-3000\times$ over the naive approach. The rotation method should be useful in light of upcoming large datasets such as DESI or LSST. In analysing these datasets recomputation of these integrals a substantial number of times, for instance to update perturbation theory predictions or covariance matrices as the input linear power spectrum is changed, will be one piece in a Monte Carlo Markov Chain cosmological parameter search: thus the overall savings from our method should be significant.

We propose Cormorant, a rotationally covariant neural network architecture for learning the behavior and properties of complex many-body physical systems. We apply these networks to molecular systems with two goals: learning atomic potential energy surfaces for use in Molecular Dynamics simulations, and learning ground state properties of molecules calculated by Density Functional Theory. Some of the key features of our network are that (a) each neuron explicitly corresponds to a subset of atoms; (b) the activation of each neuron is covariant to rotations, ensuring that overall the network is fully rotationally invariant. Furthermore, the non-linearity in our network is based upon tensor products and the Clebsch-Gordan decomposition, allowing the network to operate entirely in Fourier space. Cormorant significantly outperforms competing algorithms in learning molecular Potential Energy Surfaces from conformational geometries in the MD-17 dataset, and is competitive with other methods at learning geometric, energetic, electronic, and thermodynamic properties of molecules on the GDB-9 dataset.

Generative modeling with machine learning has provided a new perspective on the data-driven task of reconstructing quantum states from a set of qubit measurements. As increasingly large experimental quantum devices are built in laboratories, the question of how these machine learning techniques scale with the number of qubits is becoming crucial. We empirically study the scaling of restricted Boltzmann machines (RBMs) applied to reconstruct ground-state wavefunctions of the one-dimensional transverse-field Ising model from projective measurement data. We define a learning criterion via a threshold on the relative error in the energy estimator of the machine. With this criterion, we observe that the number of RBM weight parameters required for accurate representation of the ground state in the worst case - near criticality - scales quadratically with the number of qubits. By pruning small parameters of the trained model, we find that the number of weights can be significantly reduced while still retaining an accurate reconstruction. This provides evidence that over-parametrization of the RBM is required to facilitate the learning process.

We study the dynamics of charge-transfer insulators after a photo-excitation using the three-band Emery model which is relevant for the description of cuprate superconductors. We provide a detailed derivation of the nonequilibrium extension of the multi-band GW+EDMFT formalism and the corresponding downfolding procedure. The Peierls construction of the electron-light coupling is generalized to the multi-band case resulting in a gauge invariant combination of the Peierls intra-band acceleration and dipolar intra-band transitions. We apply the formalism to the study of momentum-dependent (inverse) photo-emission spectra and optical conductivities. The time-resolved spectral function shows a strong renormalization of the charge-transfer gap and a substantial broadening of some of the bands. While the upper Hubbard band exhibits a momentum-dependent broadening, an almost rigid band shift is observed for the ligand bands. The inverse photo-emission spectrum reveals that the inclusion of the non-local and inter-band charge fluctuations lead to a very fast relaxation of holes into the lower Hubbard band. Consistent with the changes in the spectral function, the optical conductivity shows a renormalization of the charge-transfer gap, which is proportional to the photo-doping. The details of the photo-induced changes strongly depend on the dipolar matrix elements, which calls for an ab-initio determination of these parameters.

A striking consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of a bijection between the local density and the ground-state many-body wave function. Here we study the problem of constructing approximations to the Hohenberg-Kohn map using a statistical learning approach. Using supervised deep learning with synthetic data, we show that this map can be accurately constructed for a chain of one-dimensional interacting spinless fermions, in different phases of this model including the charge ordered Mott insulator and metallic phases and the critical point separating them. However, we also find that the learning is less effective across quantum phase transitions, suggesting an intrinsic difficulty in efficiently learning non-smooth functional relations. We further study the problem of directly reconstructing complex observables from simple local density measurements, proposing a scheme amenable to statistical learning from experimental data.

Layered perovskite ruthenium oxides exhibit a striking series of metal-insulator and magnetic-nonmagnetic phase transitions easily tuned by temperature, pressure, epitaxy, and nonlinear drive. In this work, we combine results from two complementary state of the art many-body methods, Auxiliary Field Quantum Monte Carlo and Dynamical Mean Field Theory, to determine the low-temperature phase diagram of Ca2RuO4. Both methods predict a low temperature, pressure-driven metal-insulator transition accompanied by a ferromagnetic-antiferromagnetic transition. The properties of the ferromagnetic state vary non-monotonically with pressure and are dominated by the ruthenium dxy orbital, while the properties of the antiferromagnetic state are dominated by the dxz and dyz orbitals. Differences of detail in the predictions of the two methods are analyzed. This work is theoretically important as it presents the first application of the Auxiliary Field Quantum Monte Carlo method to an orbitally-degenerate system with both Mott and Hunds physics, and provides an important comparison of the Dynamical Mean Field and Auxiliary Field Quantum Monte Carlo methods.

We present a new integral representation for the unsteady, incompressible Stokes or Navier-Stokes equations, based on a linear combination of heat and harmonic potentials. For velocity boundary conditions, this leads to a coupled system of integral equations: one for the normal component of velocity and one for the tangential components. Each individual equation is well-condtioned, and we show that using them in predictor-corrector fashion, combined with spectral deferred correction, leads to high-order accuracy solvers. The fundamental unknowns in the mixed potential representation are densities supported on the boundary of the domain. We refer to one as the vortex source, the other as the pressure source and the coupled system as the combined source integral equation.

Supersonic turbulence results in strong density fluctuations in the interstellar medium (ISM), which have a profound effect on the chemical structure. Particularly useful probes of the diffuse ISM are the ArH+, OH+, H2O+ molecular ions, which are highly sensitive to fluctuations in the density and the H2 abundance. We use isothermal magnetohydrodynamic (MHD) simulations of various sonic Mach numbers, s, and density decorrelation scales, ydec, to model the turbulent density field. We post-process the simulations with chemical models and obtain the probability density functions (PDFs) for the H2, ArH+, OH+ and H2O+ abundances. We find that the PDF dispersions increases with increasing s and ydec, as the magnitude of the density fluctuations increases, and as they become more coherent. Turbulence also affects the median abundances: when s and ydec are high, low-density regions with low H2 abundance become prevalent, resulting in an enhancement of ArH+ compared to OH+ and H2O+. We compare our models with Herschel observations. The large scatter in the observed abundances, as well as the high observed ArH+/OH+ and ArH+/H2O+ ratios are naturally reproduced by our supersonic (s=4.5), large decorrelation scale (ydec=0.8) model, supporting a scenario of a large-scale turbulence driving. The abundances also depend on the UV intensity, CR ionization rate, and the cloud column density, and the observed scatter may be influenced by fluctuations in these parameters.

Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of materials with desired properties. Such computations require the solution of the grand-challenge problem of the many-electron Schrodinger equation. An infinite chain of equispaced hydrogen atoms is perhaps the simplest realistic model for a bulk material, embodying several central characters of modern condensed matter physics and chemistry, while retaining a connection to the paradigmatic Hubbard model. Here we report the combined application of different cutting-edge computational methods to determine the properties of the hydrogen chain in its quantum-mechanical ground state. Varying the separation between the nuclei mimics applying pressure to a crystal, which we find leads to a rich phase diagram, including an antiferromagnetic Mott phase, electron density dimerization with power-law correlations, an insulator-to-metal transition and an intricate set of intertwined magnetic orders. Our work highlights the importance of the hydrogen chain as a model system for correlated materials, and introduces methodologies for more general studies of the quantum many-body problem in solids.