Publications

The hemocyanin protein binds and transports molecular oxygen via two copper atoms at its core. The singlet state of the Cu2O2 core is thought to be stabilised by a superexchange pathway, but detailed in situ computational analysis is complicated by the multi-reference character of the electronic ground state. Here, electronic correlation effects in the functional site of hemocyanin are investigated using a novel approach, treating the localised copper 3d electrons with cluster dynamical mean field theory. This enables us to account for dynamical and multi-reference quantum mechanics, capturing valence and spin fluctuations of the 3d electrons. Our approach explains the stabilisation of the experimentally observed di-Cu singlet for the butterflied Cu2O2 core, with localised charge and incoherent scattering processes across the oxo-bridge that prevent long-lived charge excitations. This suggests that the magnetic structure of hemocyanin is largely influenced by the many-body corrections.

We theoretically study the low energy electromagnetic response of BCS type superconductors focusing on propagating collective modes that are accessible with THz near field optics. The interesting frequency and momentum range is ω<Δ and q<1/ξ where Δ is the gap and ξ is the coherence length. We show that it is possible to observe the superfluid plasmons, amplitude (Higgs) modes, Bardasis-Schrieffer modes and Carlson-Goldman modes using THz near field technique, although none of these modes couple linearly to far field radiation. Coupling of THz near field radiation to the amplitude mode requires particle-hole symmetry breaking while coupling to the Bardasis-Schrieffer mode does not and is typically stronger. The Carlson-Goldman mode appears in the near field reflection coefficient as a weak feature in the sub-THz frequency range. In a system of two superconducting layers with nanometer scale separation, an acoustic phase mode appears as the antisymmetric plasmon mode of the system. This mode leads to well defined resonance peaks in the near-field THz response and has strong anti crossings with the Bardasis-Schrieffer mode and amplitude mode, enhancing their response. In a slab of layered superconductor such as the high Tc compounds, which can be viewed as a natural optical cavity, many branches of propagating Josephson plasmon modes couple to the THz near field radiation.

We study equilibrium and nonequilibrium properties of electron-phonon systems described by the Hubbard-Holstein model using dynamical mean-field theory. In equilibrium, we benchmark the results for impurity solvers based on the one-crossing approximation and slave-rotor approximation against non-perturbative numerical renormalization group reference data. We also examine how well the low-energy properties of the electron-boson coupled systems can be reproduced by an effective static electron-electron interaction. The one-crossing and slave-rotor approximations are then used to simulate insulator-to-metal transitions induced by a sudden switch-on of the electron-phonon interaction. The slave-rotor results suggest the existence of a critical electron-phonon coupling above which the system is transiently trapped in a nonthermal metallic state with coherent quasiparticles. The same quench protocol in the one-crossing approximation results in a bad metallic state.

We introduce a flexible optimization model for maximum likelihood-type estimation (M-estimation) that encompasses and generalizes a large class of existing statistical models, including Huber’s concomitant M-estimator, Owen’s Huber/Berhu concomitant estimator, the scaled lasso, support vector machine regression, and penalized estimation with structured sparsity. The model, termed perspective M-estimation, leverages the observation that convex M-estimators with concomitant scale as well as various regularizers are instances of perspective functions, a construction that extends a convex function to a jointly convex one in terms of an additional scale variable. These nonsmooth functions are shown to be amenable to proximal analysis, which leads to principled and provably convergent optimization algorithms via proximal splitting. We derive novel proximity operators for several perspective functions of interest via a geometrical approach based on duality. We then devise a new proximal splitting algorithm to solve the proposed M-estimation problem and establish the convergence of both the scale and regression iterates it produces to a solution. Numerical experiments on synthetic and real-world data illustrate the broad applicability of the proposed framework.

Using an imaginary-time matrix-product state (MPS) based quantum impurity solver we perform a realistic dynamical mean-field theory (DMFT) calculation combined with density functional theory (DFT) for Sr2RuO4. We take the full Hubbard-Kanamori interactions and spin-orbit coupling (SOC) into account. The MPS impurity solver works at essentially zero temperature in the presence of SOC, a regime of parameters currently inaccessible to continuous-time quantum Monte Carlo (CTQMC) methods, due to a severe sign problem. We show that earlier results obtained at high temperature, namely that the diagonal self-energies are nearly unaffected by SOC and that interactions lead to an effective enhancement of the SOC, hold even at low temperature. We observe that realism makes the numerical solution of the impurity model with MPS much more demanding in comparison to earlier works on Bethe lattice models, requiring several algorithmic improvements.

The crossover from fluctuating atomic constituents to a collective state as one lowers temperature/energy is at the heart of the dynamical mean-field theory description of the solid state. We demonstrate that the numerical renormalization group is a viable tool to monitor this crossover in a real-materials setting. The renormalization group flow from high to arbitrarily small energy scales clearly reveals the emergence of the Fermi-liquid state of Sr2RuO4. We find a two-stage screening process, where orbital fluctuations are screened at much higher energies than spin fluctuations, and Fermi-liquid behavior, concomitant with spin coherence, below a temperature of 25 K. By computing real-frequency correlation functions, we directly observe this spin--orbital scale separation and show that the van Hove singularity drives strong orbital differentiation. We extract quasiparticle interaction parameters from the low-energy spectrum and find an effective attraction in the spin-triplet sector.

Ultrafast laser pulses can redistribute charges in Mott insulators on extremely short time scales, leading to the fast generation of photocarriers. It has recently been demonstrated that these photocarriers can form a novel η--paired condensate at low temperatures, featuring a staggered superconducting pairing field. In this conference paper, we discuss the origin of the η--paired hidden phase and its optical response which may be detected in a pump-probe experiment. The hidden phase may be relevant for possible light-induced superconductivity in Mott insulators.

The well-developed separate universe technique enables accurate calibration of the response of any observable to an isotropic long-wavelength density fluctuation. The large-scale environment also hosts tidal modes that perturb all observables anisotropically. As in the separate universe, both the long tidal and density modes can be absorbed by an effective anisotropic background, on which the interaction and evolution of the short modes change accordingly. We further develop the tidal simulation method, including proper corrections to the second order Lagrangian perturbation theory (2LPT) to generate initial conditions of the simulations. We measure the linear tidal responses of the matter power spectrum, at high redshift from our modified 2LPT, and at low redshift from the tidal simulations. Our results agree qualitatively with previous works, but exhibit quantitative differences in both cases. We also measure the linear tidal response of the halo shapes, or the shape bias, and find its universal relation with the linear halo bias, for which we provide a fitting formula. Furthermore, analogous to the assembly bias, we study the secondary dependence of the shape bias, and discover for the first time dependence on halo concentration and axis ratio. Our results provide useful insights for studies of the intrinsic alignment as source of either contamination or information. These effects need to be correctly taken into account when one uses intrinsic alignments of galaxy shapes as a precision cosmological tool.

We present an efficient method to solve the narrow capture and narrow escape problems for the sphere. The narrow capture problem models the equilibrium behavior of a Brownian particle in the exterior of a sphere whose surface is reflective, except for a collection of small absorbing patches. The narrow escape problem is the dual problem: it models the behavior of a Brownian particle confined to the interior of a sphere whose surface is reflective, except for a collection of small patches through which it can escape. Mathematically, these give rise to mixed Dirichlet/Neumann boundary value problems of the Poisson equation. They are numerically challenging for two main reasons: (1) the solutions are non-smooth at Dirichlet-Neumann interfaces, and (2) they involve adaptive mesh refinement and the solution of large, ill-conditioned linear systems when the number of small patches is large. By using the Neumann Green's functions for the sphere, we recast each boundary value problem as a system of first-kind integral equations on the collection of patches. A block-diagonal preconditioner together with a multiple scattering formalism leads to a well-conditioned system of second-kind integral equations and a very efficient approach to discretization. This system is solved iteratively using GMRES. We develop a hierarchical, fast multipole method-like algorithm to accelerate each matrix-vector product. Our method is insensitive to the patch size, and the total cost scales with the number N of patches as O(N log N), after a precomputation whose cost depends only on the patch size and not on the number or arrangement of patches. We demonstrate the method with several numerical examples, and are able to achieve highly accurate solutions with 100,000 patches in one hour on a 60-core workstation.

The wavelet scattering transform is an invariant and stable signal representation suitable for many signal processing and machine learning applications. We present the Kymatio software package, an easy-to-use, high-performance Python implementation of the scattering transform in 1D, 2D, and 3D that is compatible with modern deep learning frameworks, including PyTorch and TensorFlow/Keras. The transforms are implemented on both CPUs and GPUs, the latter offering a significant speedup over the former. The package also has a small memory footprint. Source code, documentation, and examples are available under a BSD license at https://www.kymat.iohttps://www.kymat.io.