arXiv subjects

Li Zhu

Publications and source records attributed to Li Zhu.

121 records · Page 7Linked to original sources

arXiv2018

A Bayesian Joint model for Longitudinal DAS28 Scores and Competing Risk Informative Drop Out in a Rheumatoid Arthritis Clinical Trial

Rheumatoid arthritis clinical trials are strategically designed to collect the disease activity score of each patient over multiple clinical visits, meanwhile a patient may drop out before their intended completion due to various reasons. The dropout terminates the longitudinal data collection on the patients activity score. In the presence of informative dropout, that is, the dropout depends on latent variables from the longitudinal process, simply applying a model to analyze the longitudinal outcomes may lead to biased results because the assumption of random dropout is violated. In this paper we develop a data driven Bayesian joint model for modeling DAS28 scores and competing risk informative drop out. The motivating example is a clinical trial of Etanercept and Methotrexate with radiographic Patient Outcomes (TEMPO, Keystone et.al).

stat.AP↗

arXiv2017

Observation of Coulomb gap in the quantum spin Hall candidate single-layer 1T'-WTe$_2$

The two-dimensional topological insulators (2DTI) host a full gap in the bulk band, induced by spin-orbit coupling (SOC) effect, together with the topologically protected gapless edge states. However, the SOC-induced gap is usually small, and it is challenging to suppress the bulk conductance and thus to realize the quantum spin Hall (QSH) effect. In this study, we find a novel mechanism to effectively suppress the bulk conductance. By using the quasiparticle interference (QPI) technique with scanning tunneling spectroscopy (STS), we demonstrate that the QSH candidate single-layer 1T'-WTe$_2$ has a semi-metal bulk band structure with no full SOC-induced gap. Surprisingly, in this two-dimensional system, we find the electron interactions open a Coulomb gap which is always pinned at the Fermi energy (E$_F$). The opening of the Coulomb gap can efficiently diminish the bulk state at the E$_F$ and is in favor of the observation of the quantized conduction of topological edge states.

cond-mat.mes-hall↗

arXiv2017

High-buckled R3 stanene with topologically nontrivial energy gap

Stanene has been predicted to be a two-dimensional topological insulator (2DTI). Its low-buckled atomic geometry and the enhanced spin-orbit coupling are expected to cause a prominent quantum spin hall (QSH) effect. However, most of the experimentally grown stanene to date displays a metallic state without a real gap, possibly due to the chemical coupling with the substrate and the stress applied by the substrate. Here,we demonstrate an efficient way of tuning the atomic buckling in stanene to open a topologically nontrivial energy gap. Via tuning the growth kinetics, we obtain not only the low-buckled 1x1 stanene but also an unexpected high-buckled R3xR3 stanene on the Bi(111) substrate. Scanning tunneling microscopy (STM) study combined with density functional theory (DFT) calculation confirms that the R3xR3 stanene is a distorted 1x1 structure with a high-buckled Sn in every three 1x1 unit cells. The high-buckled R3xR3 stanene favors a large band inversion at the Γ point, and the spin orbital coupling open a topologically nontrivial energy gap. The existence of edge states as verified in both STM measurement and DFT calculation further confirms the topology of the R3xR3 stanene. This study provides an alternate way to tune the topology of monolayer 2DTI materials.

cond-mat.mtrl-sci↗

arXiv2017

The explicit Plancherel formula on the line budle of ${\rm SL}(n+1, {\mathbb R})/{\rm S}({\rm GL}(1, {\mathbb R})\times {\rm GL}(n, {\mathbb R}))$

The purpose of this paper is to study the Plancherel formula for the spaces of $L^2$-sections of the line bundles over the pseudo-Riemannian space $G/H$, where $G={\rm SL}(n+1, {\mathbb R})$ and $H={\rm S}({\rm GL}(1, {\mathbb R})\times {\rm GL}(n, {\mathbb R}))$. The formula is given in an explicit form by means of spherical distributions associated with the character $χ_{_λ}$ of the subgroup $H$.

math.DG↗

arXiv2015

A fingerprint based metric for measuring similarities of crystalline structures

Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe periodic systems, are quantities not suitable as fingerprints to distinguish structures. Based on a characterization of the local environment of all atoms in a cell we introduce crystal fingerprints that can be calculated easily and allow to define configurational distances between crystalline structures that satisfy the mathematical properties of a metric. This distance between two configurations is a measure of their similarity/dissimilarity and it allows in particular to distinguish structures. The new method is an useful tool within various energy landscape exploration schemes, such as minima hopping, random search, swarm intelligence algorithms and high-throughput screenings.

physics.comp-ph↗

arXiv2013

Xenon Reacts with Iron at the Conditions of the Earth's Core

Studies of the Earth's atmosphere have shown that more than 90% of xenon (Xe) is depleted compared with its abundance in chondritic meteorites. This long-standing missing Xe paradox has become the subject of considerable interest and several models for a Xe reservoir have been proposed. Whether the missing Xe is hiding in the Earth's core has remained a long unanswered question. The key to address this issue lies in the reactivity of Xe with iron (Fe, the main constituent of the Earth's core), which has been denied by earlier studies. Here we report on the first evidence of the chemical reaction of Xe and Fe at the conditions of the Earth's core, predicted through first-principles calculations and unbiased structure searching techniques. We find that Xe and Fe form a stable, inter-metallic compound of XeFe3, adopting a Cu3Au-type face-centered cubic structure above 183 GPa and at 4470 K. As the result of a Xe -> Fe charge transfer, Xe loses its chemical inertness by opening up the filled 5p electron shell and functioning as a 5p-like element, whilst Fe is unusually negatively charged, acting as an oxidant rather than a reductant as usual. Our work establishes that the Earth's core is a natural reservoir for Xe storage, and possibly provides the key to unlocking the missing Xe paradox.

physics.geo-ph↗

arXiv2013

Finite-State Markov Modeling of Tunnel Channels in Communication-based Train Control (CBTC) Systems

Communication-based train control (CBTC) is gradually adopted in urban rail transit systems, as it can significantly enhance railway network efficiency, safety and capacity. Since CBTC systems are mostly deployed in underground tunnels and trains move in high speed, building a train-ground wireless communication system for CBTC is a challenging task. Modeling the tunnel channels is very important to design and evaluate the performance of CBTC systems. Most of existing works on channel modeling do not consider the unique characteristics in CBTC systems, such as high mobility speed, deterministic moving direction, and accurate train location information. In this paper, we develop a finite state Markov channel (FSMC) model for tunnel channels in CBTC systems. The proposed FSMC model is based on real field CBTC channel measurements obtained from a business operating subway line. Unlike most existing channel models, which are not related to specific locations, the proposed FSMC channel model takes train locations into account to have a more accurate channel model. The distance between the transmitter and the receiver is divided into intervals, and an FSMC model is applied in each interval. The accuracy of the proposed FSMC model is illustrated by the simulation results generated from the model and the real field measurement results.

cs.DM↗

arXiv2013

Finite-State Markov Modeling of Leaky Waveguide Channels in Communication-based Train Control (CBTC) Systems

Leaky waveguide has been adopted in communication based train control (CBTC) systems, as it can significantly enhance railway network efficiency, safety and capacity. Since CBTC systems have high requirements for the train ground communications, modeling the leaky waveguide channels is very important to design the wireless networks and evaluate the performance of CBTC systems. In the letter, we develop a finite-state Markov channel (FSMC) model for leaky waveguide channels in CBTC systems based on real field channel measurements obtained from a business operating subway line. The proposed FSMC channel model takes train locations into account to have a more accurate channel model. The overall leaky waveguide is divided into intervals, and an FSMC model is applied in each interval. The accuracy of the proposed FSMC model is illustrated by the simulation results generated from the model and the real field measurement results.

cs.DM↗

arXiv2012

Room-Temperature Structures of Solid Hydrogen at High Pressures

By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited into an insulating partially ordered hcp phase (po-hcp), a mixture of ordered graphene-like H2 layers and the other layers of weakly coupled, disordered H2 molecules. Within this phase, hydrogen remains in paired states with creation of shorter intra-molecular bonds, which are responsible for the very high experimental Raman peak above 4000 cm-1. At 275 GPa, our simulations predicted a transformation from po-hcp into the ordered molecular metallic Cmca phase (4 molecules/cell) that was previously proposed to be stable only above 400 GPa. Gibbs free energy calculations at 300 K confirmed the energetic stabilities of the po-hcp and metallic Cmca phases over all known structures at 220-242 GPa and >242 GPa, respectively. Our simulations highlighted the major role played by temperature in tuning the phase stabilities and provided theoretical support for claimed metallization of solid hydrogen below 300 GPa at 300 K.

cond-mat.mtrl-sci↗

arXiv2012

CALYPSO: a method for crystal structure prediction

We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions (e.g., pressure). The CALYPSO method is based on several major techniques (e.g. particle-swarm optimization algorithm, symmetry constraints on structural generation, bond characterization matrix on elimination of similar structures, partial random structures per generation on enhancing structural diversity, and penalty function, etc) for global structural minimization from scratch. All of these techniques have been demonstrated to be critical to the prediction of global stable structure. We have implemented these techniques into the CALYPSO code. Testing of the code on many known and unknown systems shows high efficiency and high successful rate of this CALYPSO method [Wang et al., Phys. Rev. B 82 (2010) 094116][1]. In this paper, we focus on descriptions of the implementation of CALYPSO code and why it works.

cond-mat.mtrl-sci↗

arXiv2012

Spiral Chain O4 Form of Dense Oxygen

Oxygen is in many ways a unique element: the only known diatomic molecular magnet and the capability of stabilization of the hitherto unexpected O8 cluster structure in its solid form at high pressure. Molecular dissociations upon compression as one of the fundamental problems were reported for other diatomic solids (e.g., H2, I2, Br2, and N2), but it remains elusive for solid oxygen, making oxygen an intractable system. We here report the theoretical prediction on the dissociation of molecular oxygen into a polymeric spiral chain O4 structure (θ-O4) by using first-principles calypso method on crystal structure prediction. The θ-O4 stabilizes above 2 TPa and has been observed as the third high pressure phase of sulfur (S-III). We find that the molecular O8 phase remains extremely stable in a large pressure range of 0.008 - 2 TPa, whose breakdown is driven by the pressure-induced instability of a transverse acoustic phonon mode at zone boundary, leading to the ultimate formation of θ-O4. Remarkably, stabilization of θ-O4 turns oxygen from a superconductor into an insulator with a wide band gap (approximately 5.9 eV) originating from the sp3-like hybridized orbitals of oxygen and the localization of valence electrons. (This is a pre-print version of the following article: Li Zhu et al, Spiral chain O4 form of dense oxygen, Proc. Natl. Acad. Sci. U.S.A. (2011), doi: 10.1073/pnas.1119375109, which has been published online at http://www.pnas.org/content/early/2011/12/27/1119375109 .)

cond-mat.mtrl-sci↗

arXiv2010

Crystal Structure Prediction via Particle Swarm Optimization

We have developed a powerful method for crystal structure prediction from "scratch" through particle swarm optimization (PSO) algorithm within the evolutionary scheme. PSO technique is dramatically different with the genetic algorithm and has apparently avoided the use of evolution operators (e.g., crossover and mutation). The approach is based on a highly efficient global minimization of free energy surfaces merging total-energy calculations via PSO technique and requires only chemical compositions for a given compound to predict stable or metastable structures at given external conditions (e.g., pressure). A particularly devised geometrical structure factor method which allows the elimination of similar structures during structure evolution was implemented to enhance the structure search efficiency. The application of designed variable unit cell size technique has greatly reduced the computational cost. Moreover, the symmetry constraint imposed in the structure generation enables the realization of diverse structures, leads to significantly reduced search space and optimization variables, and thus fastens the global structural convergence. The PSO algorithm has been successfully applied to the prediction of many known systems (e.g., elemental, binary and ternary compounds) with various chemical bonding environments (e.g., metallic, ionic, and covalent bonding). The remarkable success rate demonstrates the reliability of this methodology and illustrates the great promise of PSO as a major technique on crystal structure determination.

cond-mat.mtrl-sci↗

arXiv2009

State-space based mass event-history model I: many decision-making agents with one target

A dynamic decision-making system that includes a mass of indistinguishable agents could manifest impressive heterogeneity. This kind of nonhomogeneity is postulated to result from macroscopic behavioral tactics employed by almost all involved agents. A State-Space Based (SSB) mass event-history model is developed here to explore the potential existence of such macroscopic behaviors. By imposing an unobserved internal state-space variable into the system, each individual's event-history is made into a composition of a common state duration and an individual specific time to action. With the common state modeling of the macroscopic behavior, parametric statistical inferences are derived under the current-status data structure and conditional independence assumptions. Identifiability and computation related problems are also addressed. From the dynamic perspectives of system-wise heterogeneity, this SSB mass event-history model is shown to be very distinct from a random effect model via the Principle Component Analysis (PCA) in a numerical experiment. Real data showing the mass invasion by two species of parasitic nematode into two species of host larvae are also analyzed. The analysis results not only are found coherent in the context of the biology of the nematode as a parasite, but also include new quantitative interpretations.

stat.AP↗