Publications

In cellular vortical flows, short but flexible filaments can show simple random walks through their stretch-coil interactions with flow stagnation points. Here, we study the dynamics of semi-rigid filaments long enough to broadly sample the vortical field. Using simulation, we find a surprising variety of long-time transport behavior -- random walks, ballistic transport, and trapping -- depending upon the filament's relative length and effective flexibility. Moreover, we find that filaments execute Lévy walks whose diffusion exponents generally decrease with increasing filament length, until transitioning to Brownian walks. Lyapunov exponents likewise increase with length. Even completely rigid filaments, whose dynamics is finite-dimensional, show a surprising variety of transport states and chaos. Fast filament dispersal is related to an underlying geometry of "conveyor belts". Evidence for these various transport states are found in experiments using arrays of counter-rotating rollers, immersed in a fluid and transporting a flexible ribbon.

The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material NdNiO

This Perspective addresses the design, creation, characterization and control of synthetic quantum materials with strong electronic correlations. We show how emerging synergies between theoretical/computational approaches and materials design/experimental probes are driving recent advances in the discovery, understanding and control of new electronic behaviour in materials systems with interesting and potentially technologically important properties. The focus here is on transition metal oxides, where electronic correlations lead to a myriad of functional properties including superconductivity, magnetism, Mott transitions, multiferroicity and emergent behaviour at picoscale-designed interfaces. Current opportunities and challenges are also addressed, including possible new discoveries of non-equilibrium phenomena and optical control of correlated quantum phases of transition metal oxides.

Quantum metrology comprises a set of techniques and protocols that utilize quantum features for parameter estimation which can in principle outperform any procedure based on classical physics. We formulate the quantum metrology in terms of an optimal control problem and apply Pontryagin's Maximum Principle to determine the optimal protocol that maximizes the quantum Fisher information for a given evolution time. As the quantum Fisher information involves a derivative with respect to the parameter which one wants to estimate, we devise an augmented dynamical system that explicitly includes gradients of the quantum Fisher information. The necessary conditions derived from Pontryagin's Maximum Principle are used to quantify the quality of the numerical solution. The proposed formalism is generalized to problems with control constraints, and can also be used to maximize the classical Fisher information for a chosen measurement.

Behaving like atomically-precise two-dimensional quantum wells with non-negligible dielectric contrast, the layered HOIPs have strong electronic interactions leading to tightly bound excitons with binding energies on the order of 500 meV. These strong interactions suggest the possibility of larger excitonic complexes like trions and biexcitons, which are hard to study numerically due to the complexity of the layered HOIPs. Here, we propose and parameterize a model Hamiltonian for excitonic complexes in layered HOIPs and we study the correlated eigenfunctions of trions and biexcitons using a combination of diffusion Monte Carlo and very large variational calculations with explicitly correlated Gaussian basis functions. Binding energies and spatial structures of these complexes are presented as a function of the layer thickness. The trion and biexciton of the thinnest layered HOIP have binding energies of 35 meV and 44 meV, respectively, whereas a single exfoliated layer is predicted to have trions and biexcitons with equal binding enegies of 48 meV. We compare our findings to available experimental data and to that of other quasi-two-dimensional materials.

A muonium hydride molecule is a bound state of muonium and hydrogen atoms. It has half the mass of a parahydrogen molecule and very similar electronic properties in its ground state. The phase diagram of an assembly of such particles is investigated by first principle quantum simulations. In the bulk limit, the low-temperature equilibrium phase is a crystal of extraordinarily low density, lower than that of any other known atomic or molecular crystal. Despite the low density and particle mass, the melting temperature is surprisingly high (close to 9 K). No (metastable) supersolid phase is observed. We investigated the physical properties of nanoscale clusters (up to 200 particles) of muonium hydride and found the superfluid response to be greatly enhanced compared to that of parahydrogen clusters. The possible experimental realization of these systems is discussed.

Oocytes are large cells that develop into an embryo upon fertilization1. As interconnected germ cells mature into oocytes, some of them grow—typically at the expense of others that undergo cell death. We present evidence that in the nematode Caenorhabditis elegans, this cell-fate decision is mechanical and related to tissue hydraulics. An analysis of germ cell volumes and material fluxes identifies a hydraulic instability that amplifies volume differences and causes some germ cells to grow and others to shrink, a phenomenon that is related to the two-balloon instability. Shrinking germ cells are extruded and they die, as we demonstrate by artificially reducing germ cell volumes via thermoviscous pumping. Our work reveals a hydraulic symmetry-breaking transition central to the decision between life and death in the nematode germline.

Two major hurdles in chimeric antigen receptor (CAR) T cell therapy for solid tumors are ensuring specificity to tumor cells without affecting healthy cells and avoiding tumor escape due to antigen loss. To address these challenges, Hyrenius-Wittsten et al. and Choe et al. developed synthetic notch (synNotch)–CAR T cells targeting solid tumor antigens and used them to treat mouse models of mesothelioma, ovarian cancer, and glioblastoma. In both studies, the authors demonstrated that synNotch-CAR T cells were better at controlling tumors than traditional CAR T cells and did not result in toxicity or damage to healthy tissue. These results suggest that synNotch-CAR T cells may be an effective treatment strategy for solid tumors.

As non-“self” macromolecules, biotherapeutics can trigger an immune response that can reduce drug efficacy, require patients to be taken off therapy, or even cause life-threatening reactions. To enable the flexible and facile design of protein biotherapeutics while reducing the prevalence of T-cell epitopes that drive immune recognition, we have integrated into the Rosetta protein design suite a new scoring term that allows design protocols to account for predicted or experimentally identified epitopes in the optimized objective function. This flexible scoring term can be used in any Rosetta design trajectory, can be targeted to specific regions of a protein, and can be readily extended to work with a variety of epitope predictors. By performing extensive design runs with varied design parameter choices for three case study proteins as well as a larger diverse benchmark, we show that the incorporation of this scoring term enables the effective exploration of an alternative, deimmunized sequence space to discover diverse proteins that are potentially highly deimmunized while retaining physical and chemical qualities similar to those yielded by equivalent nondeimmunizing sequence design protocols.

This Science White Paper, prepared in response to the ESA Voyage 2050 call for long-term mission planning, aims to describe the various science possibilities that can be realized with an L-class space observatory that is dedicated to the study of the interactions of cosmic microwave background (CMB) photons with the cosmic web. Our aim is specifically to use the CMB as a backlight -- and survey the gas, total mass, and stellar content of the entire observable Universe by means of analyzing the spatial and spectral distortions imprinted on it. These distortions result from two major processes that impact on CMB photons: scattering by electrons (Sunyaev-Zeldovich effect in diverse forms, Rayleigh scattering, resonant scattering) and deflection by gravitational potential (lensing effect). Even though the list of topics collected in this White Paper is not exhaustive, it helps to illustrate the exceptional diversity of major scientific questions that can be addressed by a space mission that will reach an angular resolution of 1.5 arcmin (goal 1 arcmin), have an average sensitivity better than 1 uK-arcmin, and span the microwave frequency range from roughly 50 GHz to 1 THz. The current paper also highlights the synergy of our BACKLIGHT mission concept with several upcoming and proposed ground-based CMB experiments.