Publications

The communities who develop and support open source scientific software packages are crucial to the utility and success of such packages. Moreover, these communities form an important part of the human infrastructure that enables scientific progress. This paper discusses aspects of the PETSc (Portable Extensible Toolkit for Scientific Computation) community, its organization, and technical approaches that enable community members to help each other efficiently

Dense assemblies of self-propelling rods (SPRs) may exhibit fascinating collective behaviors and anomalous physical properties that are far away from equilibrium. Using large-scale Brownian dynamics simulations, we investigate the dynamics of disclination defects in 2D fluidized swarming motions of dense dry SPRs (i.e., without hydrodynamic effects) that form notable local positional topological structures that are reminiscent of smectic order. We find the deformations of smectic-like rod layers can create unique polar structures that lead to slow translations and rotations of ±1/2-order defects, which are fundamentally different from the fast streaming defect motions observed in wet active matter. We measure and characterize the statistical properties of topological defects and reveal their connections with the coherent structures. Furthermore, we construct a bottom-up active-liquid-crystal model to analyze the instability of polar lanes, which effectively leads to defect formation between interlocked polar lanes and serves as the origin of the large-scale swarming motions.

This paper introduces a Bayesian multilevel model based on the age-period-cohort framework to examine Chinese happiness. Using 8 waves of the Chinese General Social Survey (CGSS) data between 2005–2015, the model not only solves the co-linearity problem with weakly informative priors and explicit assumptions, it also produces more computationally stable results. Our estimation results show how Chinese happiness changes in an individual’s life circle and how one’s life experience is accumulated to her/his happiness with cognitive development. We identify some different generation patterns and explain generation differences in happiness across the various birth years with narratives of historical events. This paper contributes to existing studies both theoretically and methodologically. The novel modeling strategy and the analytical framework which assisted with historical narratives altogether explain better the age, period, and cohort effects on Chinese happiness.

Most existing theoretical analysis of reinforcement learning (RL) is limited to the tabular setting or linear models due to the difficulty in dealing with function approximation in high dimensional space with an uncertain environment. This work offers a fresh perspective into this challenge by analyzing RL in a general reproducing kernel Hilbert space (RKHS). We consider a family of Markov decision processes $\mathcal{M}$ of which the reward functions lie in the unit ball of an RKHS and transition probabilities lie in a given arbitrary set. We define a quantity called perturbational complexity by distribution mismatch $\Delta_{\mathcal{M}}(\epsilon)$ to characterize the complexity of the admissible state-action distribution space in response to a perturbation in the RKHS with scale $\epsilon$. We show that $\Delta_{\mathcal{M}}(\epsilon)$ gives both the lower bound of the error of all possible algorithms and the upper bound of two specific algorithms (fitted reward and fitted Q-iteration) for the RL problem. Hence, the decay of $\Delta_\mathcal{M}(\epsilon)$ with respect to $\epsilon$ measures the difficulty of the RL problem on $\mathcal{M}$. We further provide some concrete examples and discuss whether $\Delta_{\mathcal{M}}(\epsilon)$ decays fast or not in these examples. As a byproduct, we show that when the reward functions lie in a high dimensional RKHS, even if the transition probability is known and the action space is finite, it is still possible for RL problems to suffer from the curse of dimensionality.

The structural phase transition in Ta

The layered vanadium antimonides AV3Sb5 (A = K, Rb, Cs) are a recently discovered family of topological kagome metals with a rich phenomenology of strongly correlated electronic phases including charge order and superconductivity. Understanding how the singularities inherent to the kagome electronic structure are linked to the observed many-body phases is a topic of great interest and relevance. Here, we combine angle-resolved photoemission spectroscopy and density functional theory to reveal multiple kagome-derived van Hove singularities (vHs) coexisting near the Fermi level of CsV3Sb5 and analyze their contribution to electronic symmetry breaking. Intriguingly, the vHs in CsV3Sb5 have two distinct flavors - p-type and m-type - which originate from their pure and mixed sublattice characters, respectively. This twofold vHs is unique property of the kagome lattice, and its flavor critically determines the pairing symmetry and ground states emerging in AV3Sb5 series. We establish that, among the multiple vHs in CsV3Sb5, the m-type vHs of the dxz/dyz kagome band and the p-type vHs of the dxy/dx2-y2 kagome band cross the Fermi level to set the stage for electronic symmetry breaking. The former band exhibits pronounced Fermi surface nesting, while the latter contributes via higher-order vHs. Our work reveals the essential role of kagome-derived vHs for the collective phenomena realized in the AV3Sb5 family, paving the way to a deeper understanding of strongly correlated topological kagome systems.

The geometric phase (Berry phase) of an electronic wave function is the fundamental basis of the topological properties in solids. Modulating band structure provides a tuning knob for the Berry phase, and in the extreme case drives a topological phase transition. Despite the significant developments in topological materials study, it remains a challenge to tune between different topological phases while tracing the impact of the Berry phase on quantum charge transport, in the same material. Here we report both in a magnetotransport study of ZrTe5. By tuning the band structure with uniaxial strain, we directly map a weak- to strong- topological phase transition through a gapless Dirac semimetal phase via quantum oscillations. Moreover, we demonstrate the impact of the strain-tunable spin-dependent Berry phase on the Zeeman effect through the amplitude of the quantum oscillations. We show that such a spin-dependent Berry phase, largely neglected in solid-state systems, is critical in modeling quantum oscillations in Dirac bands in topological materials.

SrTiO

Photochemical reactivity in the Z-E isomerization for two heterostilbene derivatives containing 1,2,3-triazole unit were investigated theoretically and experimentally by irradiation experiments, fluorescence and laser flash photolysis (LFP). The molecules were designed to probe the effect of the para-nitro group in 1 on the photochemical E-Z pathways, as well as to investigate the steric effect of the ortho-methyl group in 2. The quantum yield for the Z → E isomerization for both cis-isomers is 0.42, and for the E → Z is somewhat lower 0.16 and 0.12, respectively. Furthermore, fluorescence measurements for the ortho-methyl derivative indicated that the Z → E isomerization takes place in an adiabatic reaction on the potential energy surface of the S1 state. On the contrary, the para-nitro derivative undergoes the Z → E isomerization via a triplet excited state, which was detected by LFP. For both cis- and trans-isomers of the nitro derivative a transient was detected absorbing with a maximum at 520 nm, which was assigned to the triplet excited state of the trans-isomer. All experimental observations were corroborated by computations. The stationary points were computed at the PBE50/6 G level of theory, whereas potential energy surfaces were obtained by linear interpolation and computations at the SF-TDDFT/PBE50/6 G level of theory. The mechanistic investigation presented gives insight in the fundamental and simple Z → E isomerization and provides new findings which are important in the rational design of different photoreactive diarylethene derivatives used in different fields of science.

The lasting puzzle of the superconducting order parameter of Sr