Publications

We introduce trilayer and multilayer moiré heterostructures that cannot be viewed from the ``moiré-of-moiré" perspective of helically-twisted trilayer graphene. These ``intrinsically trilayer" moiré systems feature periodic modulation of a local quasicrystalline structure. They open the door to realizing moiré heterostructures with vastly more material constituents because they do not constrain the lattice constants of the layers. In this manuscript, we define intrinsically multilayer patterns, provide a recipe for their construction, derive their local configuration space, and connect the visual patterns to physical observables in material systems.

Molecular magnets have received significant attention because of their potential applications in quantum information and quantum computing. A delicate balance of electron correlation, spin-orbit coupling (SOC), ligand field splitting, and other effects produces a persistent magnetic moment within each molecular magnet unit. The discovery and design of molecular magnets with improved functionalities would be greatly aided by accurate computations. However, the competition among the different effects poses a challenge for theoretical treatments. Electron correlation plays a central role, since d-, or f-element ions, which provide the magnetic states in molecular magnets, often require explicit many-body treatments. SOC, which expands the dimensionality of the Hilbert space, can also lead to non-perturbative effects in the presence of strong interaction. Furthermore, molecular magnets are large, with tens of atoms in even the smallest systems. We show how an

The simulation of strongly correlated quantum impurity models is a significant challenge in modern condensed matter physics that has multiple important applications. Thus far, the most successful methods for approaching this challenge involve Monte Carlo techniques that accurately and reliably sample perturbative expansions to any order. However, the cost of obtaining high precision through these methods is high. Recently, tensor train decomposition techniques have been developed as an alternative to Monte Carlo integration. In this study, we apply these techniques to the single-impurity Anderson model at equilibrium by calculating the systematic expansion in power of the hybridization of the impurity with the bath. We demonstrate the performance of the method in a paradigmatic application, examining the first-order phase transition on the infinite dimensional Bethe lattice, which can be mapped to an impurity model through dynamical mean field theory. Our results indicate that using tensor train decomposition schemes allows the calculation of finite-temperature Green's functions and thermodynamic observables with unprecedented accuracy. The methodology holds promise for future applications to frustrated multi-orbital systems, using a combination of partially summed series with other techniques pioneered in diagrammatic and continuous-time quantum Monte Carlo.

By applying auxiliary-field quantum Monte Carlo, we calculate the equation of state (EOS) and B1-B2 phase transition of magnesium oxide (MgO) up to 1 TPa. The results agree with available experimental data at low pressures and are used to benchmark the performance of various exchange-correlation functionals in density functional theory calculations. We determine PBEsol is an optimal choice for the exchange-correlation functional and perform extensive phonon and quantum molecular-dynamics calculations to obtain the thermal EOS. Our results provide a preliminary reference for the EOS and B1-B2 phase boundary of MgO from zero up to 10,500 K.

The effect of spin-orbit (and Darwin) interaction on a 2D electron gas subject to a radial symmetric, inhomogeneous 1/r-magnetic field is discussed analytically in a perturbative and non-perturbative manner. For this purpose, we investigate the radial Hall conductivity that emerges from an additional homogeneous electric field perturbation perpendicular to the 2D electron gas, which solely interacts via spin-orbit coupling. Numerical calculations of the absorptive spin-orbit spectra show for an ideal InSb electron gas a behaviour that is dominated by the localized (atomic) part of the distorted Landau levels. In contrast, however, we also find analytically that a (non-local) divergent static response emerges for Fermi energies close to the ionization energy in the thermodynamic limit. The divergent linear response implies that the external electric field is entirely absorbed outside the 2D electron gas by induced radial spin-orbit currents, as it would be the case inside a perfect conductor. This spin-orbit induced polarization mechanism depends on the effective g

There is a growing gap between the impressive results of deep image generative models and classical algorithms that offer theoretical guarantees. The former suffer from mode collapse or memorization issues, limiting their application to scientific data. The latter require restrictive assumptions such as log-concavity to escape the curse of dimensionality. We partially bridge this gap by introducing conditionally strongly log-concave (CSLC) models, which factorize the data distribution into a product of conditional probability distributions that are strongly log-concave. This factorization is obtained with orthogonal projectors adapted to the data distribution. It leads to efficient parameter estimation and sampling algorithms, with theoretical guarantees, although the data distribution is not globally logconcave. We show that several challenging multiscale processes are conditionally log-concave using wavelet packet orthogonal projectors. Numerical results are shown for physical fields such as the φ4 model and weak lensing convergence maps with higher resolution than in previous works.

An asymmetric Bose-Einstein condensation (BEC) dome was observed in a recent experiment on the quantum dimer magnet Yb2Si2O7 [G. Hester et al., Phys. Rev. Lett. 123, 027201 (2019)], which is modeled by a “breathing” honeycomb lattice Heisenberg model with possible anisotropies. We report a remarkable agreement between key experimental features and predictions from numerical simulations of the magnetic model. Both critical fields, as well as critical temperatures of the BEC dome, can be accurately captured, as well as the occurrence of two regimes inside the BEC phase. Furthermore, we investigate the role of anisotropies in the exchange coupling and the g tensor. While we confirm a previous proposal that anisotropy can induce a zero-temperature phase transition at magnetic fields smaller than the fully polarizing field strength, we find that this effect becomes negligible at temperatures above the anisotropy scale. Instead, the two regimes inside the BEC dome are found to be due to a nonlinear magnetization behavior of the isotropic breathing honeycomb Heisenberg antiferromagnet. Our analysis is performed by combining the density matrix renormalization group (DMRG) method with the finite-temperature techniques of minimally entangled typical thermal states (METTS) and quantum Monte Carlo (QMC).

We present a new version of the fast Gauss transform (FGT) for discrete and continuous sources. Classical Hermite expansions are avoided entirely, making use only of the plane-wave representation of the Gaussian kernel and a new hierarchical merging scheme. For continuous source distributions sampled on adaptive tensor-product grids, we exploit the separable structure of the Gaussian kernel to accelerate the computation. For discrete sources, the scheme relies on the nonuniform fast Fourier transform (NUFFT) to construct near field plane wave representations. The scheme has been implemented for either free-space or periodic boundary conditions. In many regimes, the speed is comparable to or better than that of the conventional FFT in work per gridpoint, despite being fully adaptive.

Active colloidal systems with nonequilibrium self-organization constitute a long-standing, challenging area in material sciences and biology. To understand how hydrodynamic flow may be used to actively control self-assembly of Janus particles (JPs), we developed a model for the many-body hydrodynamics of amphiphilic JPs suspended in a viscous fluid with imposed far-field background flows [Fu et al., J. Fluid Mech. 941, A41 (2022)]. In this paper we alter the hydrophobic distribution on the JP-solvent interface to investigate the hydrodynamics that underlies the various morphologies and rheological properties of the JP assembly in the suspension. We find that JPs assemble into unilamellar, multilamellar, and striated structures. To introduce dynamics, we include a planar linear shear flow and a steady Taylor-Green mixing flow and measure the collective dynamics of JP particles in terms of their (a) free energy from the hydrophobic interactions between the JPs, (b) order parameter for the ordering of JPs in terms of alignment of their directors, and (c) strain parameter that captures the deformation in the assembly. We characterize the effective material properties of the JP structures and find that the unilamellar structure increases orientation order under shear flow, the multilamellar structure behaves as a shear thinning fluid, and the striated structure possesses a yield stress. These numerical results provide insights into dynamic control of nonequilibrium active biological systems with similar self-organization.

BK virus (BKV; human polyomavirus 1) infections are asymptomatic in most individuals, and the virus persists throughout life without harm. However, BKV is a threat to transplant patients and those with immunosuppressive disorders. Under these circumstances, the virus can replicate robustly in proximal tubule epithelial cells (PT). Cultured renal proximal tubule epithelial cells (RPTE) are permissive to BKV and have been used extensively to characterize different aspects of BKV infection. Recently, lines of hTERT-immortalized RPTE have become available, and preliminary studies indicate they support BKV infection as well. Our results indicate that BKV infection leads to a similar response in primary and immortalized RPTE. In addition, we examined the patterns of global gene expression of primary and immortalized RPTE and compared them with uncultured PT freshly dissociated from human kidney. As expected, PT isolated from the healthy kidney express a number of differentiation-specific genes that are associated with kidney function. However, the expression of most of these genes is absent or repressed in cultured RPTE. Rather, cultured RPTE exhibit a gene expression profile indicative of a stressed or injured kidney. Inoculation of cultured RPTE with BKV results in the suppression of many genes associated with kidney stress. In summary, this study demonstrated similar global gene expression patterns and responses to BKV infection between primary and immortalized RPTE. Moreover, results from bulk transcriptome sequencing (RNA-seq) and SCT experiments revealed distinct transcriptomic signatures representing cell injury and stress in primary RPTE in contrast to the uncultured, freshly dissociated PT from human kidney.