arXiv subjects

Lin Lin

Publications and source records attributed to Lin Lin.

At least 253 records · Page 14Linked to original sources

arXiv2019

Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation

We present a new method to accelerate real time-time dependent density functional theory (rt-TDDFT) calculations with hybrid exchange-correlation functionals. For large basis set, the computational bottleneck for large scale calculations is the application of the Fock exchange operator to the time-dependent orbitals. Our main goal is to reduce the frequency of applying the Fock exchange operator, without loss of accuracy. We achieve this by combining the recently developed parallel transport (PT) gauge formalism and the adaptively compressed exchange operator (ACE) formalism. The PT gauge yields the slowest possible dynamics among all choices of gauge. When coupled with implicit time integrators such as the Crank-Nicolson (CN) scheme, the resulting PT-CN scheme can significantly increase the time step from sub-attoseconds to 10-100 attoseconds. At each time step $t_{n}$, PT-CN requires the self-consistent solution of the orbitals at time $t_{n+1}$. We use ACE to delay the update of the Fock exchange operator in this nonlinear system, while maintaining the same self-consistent solution. We verify the performance of the resulting PT-CN-ACE method by computing the absorption spectrum of a benzene molecule and the response of bulk silicon systems to an ultrafast laser pulse, using the planewave basis set and the HSE functional. We report the strong and weak scaling of the PT-CN-ACE method for silicon systems ranging from 32 to 1024 atoms, with up to 2048 computational cores. Compared to standard explicit time integrators such as the 4th order Runge-Kutta method (RK4), the PT-CN-ACE can reduce the Fock exchange operator application by nearly 70 times, thus reduce the overall wall clock time time by 46 times for the system with 1024 atoms. Hence our work enables hybrid functional rt-TDDFT calculations to be routinely performed with a large basis set for the first time.

physics.comp-ph↗

arXiv2019

Interpreting the star formation - extinction relation with MaNGA

We investigate the resolved relation between local extinction and star formation surface density within nearby star-forming galaxies selected from the MaNGA survey. Balmer decrement measurements imply an extinction of the Hα line emission which scales approximately linearly with the logarithm of the star formation surface density: $ A_{Hα} = 0.46 \log(Σ_{SFR}) + 1.53$. Secondary dependencies are observed such that, at a given $Σ_{SFR}$, regions of lower metallicity and/or enhanced Hα equivalent width (EW) suffer less obscuration than regions of higher metallicity and/or lower Hα EW. Spaxels lying above the mean relation also tend to belong to galaxies that are more massive, larger and viewed under higher inclination than average. We present a simple model in which the observed trends can be accounted for by a metallicity-dependent scaling between $Σ_{SFR}$ and $Σ_{dust}$ via a super-linear Kennicutt-Schmidt relation ($n_{KS} \sim 1.47$) and a dust-to-gas ratio which scales linearly with metallicity (DGR($Z_{\odot}$) = 0.01). The relation between the resulting total dust column and observed effective extinction towards nebular regions requires a geometry for the relative distribution of Hα emitting regions and dust that deviates from a uniform foreground screen and also from an entirely homogeneous mixture of dust and emitting sources. The best-fit model features an Hα EW and galactocentric distance dependent fraction of the dust mass in a clumpy foreground screen in front of a homogeneous mixture.

astro-ph.GA↗

arXiv2018

Physics and astrophysics of strong magnetic field systems with eXTP

In this paper we present the science potential of the enhanced X-ray Timing and Polarimetry (eXTP) mission for studies of strongly magnetized objects. We will focus on the physics and astrophysics of strongly magnetized objects, namely magnetars, accreting X-ray pulsars, and rotation powered pulsars. We also discuss the science potential of eXTP for QED studies. Developed by an international Consortium led by the Institute of High Energy Physics of the Chinese Academy of Sciences, the eXTP mission is expected to be launched in the mid 2020s.

astro-ph.HE↗

arXiv2018

A General Framework for Enhancing Sparsity of Generalized Polynomial Chaos Expansions

Compressive sensing has become a powerful addition to uncertainty quantification when only limited data is available. In this paper we provide a general framework to enhance the sparsity of the representation of uncertainty in the form of generalized polynomial chaos expansion. We use alternating direction method to identify new sets of random variables through iterative rotations such that the new representation of the uncertainty is sparser. Consequently, we increases both the efficiency and accuracy of the compressive sensing-based uncertainty quantification method. We demonstrate that the previously developed iterative method to enhance the sparsity of Hermite polynomial expansion is a special case of this general framework. Moreover, we use Legendre and Chebyshev polynomials expansions to demonstrate the effectiveness of this method with applications in solving stochastic partial differential equations and high-dimensional (O(100)) problems.

math.NA↗

arXiv2018

Explaining Deep Learning Models - A Bayesian Non-parametric Approach

Understanding and interpreting how machine learning (ML) models make decisions have been a big challenge. While recent research has proposed various technical approaches to provide some clues as to how an ML model makes individual predictions, they cannot provide users with an ability to inspect a model as a complete entity. In this work, we propose a novel technical approach that augments a Bayesian non-parametric regression mixture model with multiple elastic nets. Using the enhanced mixture model, we can extract generalizable insights for a target model through a global approximation. To demonstrate the utility of our approach, we evaluate it on different ML models in the context of image recognition. The empirical results indicate that our proposed approach not only outperforms the state-of-the-art techniques in explaining individual decisions but also provides users with an ability to discover the vulnerabilities of the target ML models.

cs.LG↗

arXiv2018

Fast real-time time-dependent density functional theory calculations with the parallel transport gauge

Real-time time-dependent density functional theory (RT-TDDFT) is known to be hindered by the very small time step (attosecond or smaller) needed in the numerical simulation due to the fast oscillation of electron wavefunctions, which significantly limits its range of applicability for the study of ultrafast dynamics. In this paper, we demonstrate that such oscillation can be considerably reduced by optimizing the gauge choice using the parallel transport formalism. RT-TDDFT calculations can thus be significantly accelerated using a combination of the parallel transport gauge and implicit integrators, and the resulting scheme can be used to accelerate any electronic structure software that uses a Schrödinger representation. Using absorption spectrum, ultrashort laser pulse, and Ehrenfest dynamics calculations for example, we show that the new method can utilize a time step that is on the order of $10\sim 100$ attoseconds in a planewave basis set, and is no less than $5\sim 10$ times faster when compared to the standard explicit 4th order Runge-Kutta time integrator. Thanks to the significant increase of the size of the time step, we also demonstrate that the new method is more than 10 times faster in terms of the wall clock time when compared to the standard explicit 4th order Runge-Kutta time integrator for silicon systems ranging from 32 to 1024 atoms

physics.comp-ph↗

arXiv2018

Direct observation of ferroelectricity in Ca$_3$Mn$_2$O$_7$ and its prominent light absorption

Layered perovskites $A_3M_2$O$_7$ are known to exhibit the so-called hybrid improper ferroelectricity. Despite experimentally confirmed cases (e.g. nonmagnetic $M$=Ti and Sn), the ferroelectricity in magnetic Ca$_3$Mn$_2$O$_7$ remains a puzzle. Here, the structural, ferroelectric, magnetoelectric, and optical properties of Ca$_3$Mn$_2$O$_7$ are systematically investigated. Switchable polarization is directly measured, demonstrating its ferroelectricity. In addition, magnetoelectric response is also evidenced, implying the coupling between magnetism and ferroelectricity. Furthermore, strong visible light absorption is observed, which can be understood from its electronic structure. Its direct and appropriate band gap, as well as wide conducting bands, makes Ca$_3$Mn$_2$O$_7$ a potential candidate for ferroelectric photoelectric applications.

cond-mat.mtrl-sci↗

arXiv2018

Bold Feynman diagrams and the Luttinger-Ward formalism via Gibbs measures. Part I: Perturbative approach

Many-body perturbation theory (MBPT) is widely used in quantum physics, chemistry, and materials science. At the heart of MBPT is the Feynman diagrammatic expansion, which is, simply speaking, an elegant way of organizing the combinatorially growing number of terms of a certain Taylor expansion. In particular, the construction of the `bold Feynman diagrammatic expansion' involves the partial resummation to infinite order of possibly divergent series of diagrams. This procedure demands investigation from both the combinatorial (perturbative) and the analytical (non-perturbative) viewpoints. In Part I of this two-part series, we illustrate how the combinatorial properties of Feynman diagrams in MBPT can be studied in the simplified setting of Gibbs measures (known as the Euclidean lattice field theory in the physics literature) and provide a self-contained explanation of Feynman diagrams in this setting. We prove the combinatorial validity of the bold diagrammatic expansion, with methods generalizable to several types of field theories and interactions. Our treatment simplifies the presentation and numerical study of known techniques in MBPT such as the self-consistent Hartree-Fock approximation (HF), the second-order Green's function approximation (GF2), and the GW approximation. The bold diagrams are closely related to the Luttinger-Ward (LW) formalism, which was proposed in 1960 but whose analytic properties have not been rigorously established. The analytical study of the LW formalism in the setting of Gibbs measures will be the topic of Part II.

math-ph↗

arXiv2018

Bold Feynman diagrams and the Luttinger-Ward formalism via Gibbs measures. Part II: Non-perturbative analysis

Many-body perturbation theory (MBPT) is widely used in quantum physics, chemistry, and materials science. At the heart of MBPT is the Feynman diagrammatic expansion, which is, simply speaking, an elegant way of organizing the combinatorially growing number of terms of a certain Taylor expansion. In particular, the construction of the `bold Feynman diagrammatic expansion' involves the partial resummation to infinite order of possibly divergent series of diagrams. This procedure demands investigation from both the combinatorial (perturbative) and the analytical (non-perturbative) viewpoints. In Part II of this two-part series, we approach the analytical investigation of the bold diagrammatic expansion in the simplified setting of Gibbs measures (known as the Euclidean lattice field theory in the physics literature). Using non-perturbative methods, we rigorously construct the Luttinger-Ward formalism for the first time, and we prove that the bold diagrammatic series can be obtained directly via an asymptotic expansion of the Luttinger-Ward functional, circumventing the partial resummation technique. Moreover we prove that the Dyson equation can be derived as the Euler-Lagrange equation associated with a variational problem involving the Luttinger-Ward functional. We also establish a number of key facts about the Luttinger-Ward functional, such as its transformation rule, its form in the setting of the impurity problem, and its continuous extension to the boundary of the domain of physical Green's functions.

math-ph↗

arXiv2018

Structured Quasi-Newton Methods for Optimization with Orthogonality Constraints

In this paper, we study structured quasi-Newton methods for optimization problems with orthogonality constraints. Note that the Riemannian Hessian of the objective function requires both the Euclidean Hessian and the Euclidean gradient. In particular, we are interested in applications that the Euclidean Hessian itself consists of a computational cheap part and a significantly expensive part. Our basic idea is to keep these parts of lower computational costs but substitute those parts of higher computational costs by the limited-memory quasi-Newton update. More specically, the part related to Euclidean gradient and the cheaper parts in the Euclidean Hessian are preserved. The initial quasi-Newton matrix is further constructed from a limited-memory Nyström approximation to the expensive part. Consequently, our subproblems approximate the original objective function in the Euclidean space and preserve the orthogonality constraints without performing the so-called vector transports. When the subproblems are solved to sufficient accuracy, both global and local q-superlinear convergence can be established under mild conditions. Preliminary numerical experiments on the linear eigenvalue problem and the electronic structure calculation show the effectiveness of our method compared with the state-of-art algorithms.

math.OC↗

arXiv2018

Multi-color blackbody emission in GRB 081221

The radiation mechanism of the prompt emission of gamma-ray bursts (GRBs) remains an open question. Although their spectra are usually well fitted with the empirical Band function, which is widely believed to be fully non-thermal and interpreted as an optically thin synchrotron emission, accumulating evidence shows that a thermal component actually exists. In this paper, a multi-color blackbody (mBB) model is proposed for the time-integrated spectrum of GRB 081221 by assuming a power-law distribution of the thermal luminosities with temperature, which manifests photospheric emissions from a different radius and/or angle. The effects of the minimum temperature $kT_{\min }$, the maximum temperature $kT_{\max }$ and the power law index $m$ of the luminosity distribution of an mBB are discussed. The fitting to the time-integrated spectrum during the bright phase (from 20s to 30s since the trigger) of GRB 081221 by the mBB model yields $kT_{\min }$ = $4.4\pm 0.3$ keV, $kT_{\max }$ = 57.0 $_{-1.4}^{+1.6}$ keV, and $m=-0.46_{-0.06}^{+0.05}$. When the time bin is small enough, the time-resolved spectra of GRB 081221 are well fitted with a series of single-temperature blackbodies. Our results imply the prompt emission of GRB 081221 is dominated by the photosphere emission and its time-integrated spectrum is a superposition of pure blackbody components at different times, indicating that some empirical Band spectra may be interpreted as mBB if the temperature is widely distributed.

astro-ph.HE↗

arXiv2018

Disentanglement via entanglement: A unified method for Wannier localization

The Wannier localization problem in quantum physics is mathematically analogous to finding a localized representation of a subspace corresponding to a nonlinear eigenvalue problem. While Wannier localization is well understood for insulating materials with isolated eigenvalues, less is known for metallic systems with entangled eigenvalues. Currently, the most widely used method for treating systems with entangled eigenvalues is to first obtain a reduced subspace (often referred to as disentanglement) and then to solve the Wannier localization problem by treating the reduced subspace as an isolated system. This is a multi-objective nonconvex optimization procedure and its solution can depend sensitively on the initial guess. We propose a new method to solve the Wannier localization problem, avoiding the explicit use of an an optimization procedure. Our method is robust, efficient, relies on few tunable parameters, and provides a unified framework for addressing problems with isolated and entangled eigenvalues.

physics.comp-ph↗

arXiv2018

Globally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential Operators

Spectral projectors of second order differential operators play an important role in quantum physics and other scientific and engineering applications. In order to resolve local features and to obtain converged results, typically the number of degrees of freedom needed is much larger than the rank of the spectral projector. This leads to significant cost in terms of both computation and storage. In this paper, we develop a method to construct a basis set that is adaptive to the given differential operator. The basis set is systematically improvable, and the local features of the projector is built into the basis set. As a result the required number of degrees of freedom is only a small constant times the rank of the projector. The construction of the basis set uses a randomized procedure, and only requires applying the differential operator to a small number of vectors on the global domain, while each basis function itself is supported on strictly local domains and is discontinuous across the global domain. The spectral projector on the global domain is systematically approximated from such a basis set using the discontinuous Galerkin (DG) method. The global construction procedure is very flexible, and allows a local basis set to be consistently constructed even if the operator contains a nonlocal potential term. We verify the effectiveness of the globally constructed adaptive local basis set using one-, two- and three-dimensional linear problems with local potentials, as well as a one dimensional nonlinear problem with nonlocal potentials resembling the Hartree-Fock problem in quantum physics.

math.NA↗

arXiv2018

The evolution of galaxy shapes in CANDELS: from prolate to oblate

We model the projected b/a-log a distributions of CANDELS main sequence star-forming galaxies, where a (b) is the semi-major (semi-minor) axis of the galaxy images. We find that smaller-a galaxies are rounder at all stellar masses M and redshifts, so we include a when analyzing b/a distributions. Approximating intrinsic shapes of the galaxies as triaxial ellipsoids and assuming a multivariate normal distribution of galaxy size and two shape parameters, we construct their intrinsic shape and size distributions to obtain the fractions of prolate, oblate and spheroidal galaxies in each redshift and mass bin. We find that galaxies tend to be prolate at low m and high redshifts, and oblate at high M and low redshifts, qualitatively consistent with van der Wel et al. (2014), implying that galaxies tend to evolve from prolate to oblate. These results are consistent with the predictions from simulations (Ceverino et al. 2015, Tomassetti et al. 2016) that the transition from prolate to oblate is caused by a compaction event at a characteristic mass range, making the galaxy center baryon dominated. We give probabilities of a galaxy's being prolate, oblate or spheroidal as a function of its M, redshift, projected b/a and a, which can facilitate target selections of galaxies with specific shapes at hight redshifts. We also give predicted optical depths of galaxies, which are qualitatively consistent with the expected correlation that AV should be higher for edge-on disk galaxies in each log a slice at low redshift and high mass bins.

astro-ph.GA↗

arXiv2018

New iron-based multiferroics with improper ferroelectricity

In this contribution to the special issue on magnetoelectrics and their applications, we focus on some single phase multiferroics theoretically predicted and/or experimentally discovered by the authors in recent years. In these materials, iron is the common core element. However, these materials are conceptually different from the mostly-studied BiFeO$_3$, since their ferroelectricity is improper. Our reviewed materials are not simply repeating one magnetoelectric mechanism, but cover multiple branches of improper ferroelectricity, including the magnetism-driven ferroelectrics, geometric ferroelectric, as well as electronic ferroelectric driven by charge ordering. In this sense, these iron-based improper ferroelectrics can be an encyclopaedic playground to explore the comprehensive physics of multiferroics and magnetoelectricity. Furthermore, the unique characteristics of iron's $3d$ orbitals make some of their magnetoelectric properties quite prominent, comparing with the extensively-studied Mn-based improper multiferroics. In addition, these materials establish the crossover between multiferroics and other fields of functional materials, which enlarges the application scope of multiferroics.

cond-mat.mtrl-sci↗

arXiv2018

M101: Spectral Observations of HII Regions and Their Physical Properties

By using the Hectospec 6.5 m Multiple Mirror Telescope (MMT) and the 2.16 m telescope of National Astronomical Observatories, Chinese Academy of Sciences (NAOC), we obtained 188 high signal-to-noise ratio (S/N) spectra of HII regions in the nearby galaxy M101, which are the largest spectroscopic sample of HII regions for this galaxy so far. These spectra cover a wide range of regions on M101, which enables us to analyze two dimensional distributions of its physical properties. The physical parameters are derived from emission lines or stellar continuum, including stellar population age, electron temperature, oxygen abundance and etc. The oxygen abundances are derived using two empirical methods based on O3N2 and R$_{23}$ indicators, as well as the direct Te method when OIII$\lambda4363$ is available. By applying the harmonic decomposition analysis to the velocity field, we obtained line-of-sight rotation velocity of 71 km s$^{-1}$ and a position angle of 36 degree. The stellar age profile shows an old stellar population in galaxy center and a relative young stellar population in outer regions, suggesting an old bulge and a young disk. Oxygen abundance profile exhibits a clear break at $\sim$18 kpc, with a gradient of $-$0.0364 dex kpc$^{-1}$ in the inner region and $-$0.00686 dex kpc$^{-1}$ in the outer region. Our results agree with the "inside-out" disk growth scenario of M101.

astro-ph.GA↗

arXiv2018

SDSS-IV MaNGA: Star formation cessation in low-redshift galaxies I. Dependence on stellar mass and structural properties

We investigate radial gradients in the recent star formation history (SFH) using 1917 galaxies with $0.01<z<0.14$ and integral-field spectroscopy from the ongoing MaNGA survey. For each galaxy, we obtain two-dimensional maps and radial profiles for three spectroscopically-measured parameters that are sensitive to the recent SFH: D$_n$(4000) (the 4000Å break), EW(H$δ_A$) (equivalent width of the H$δ$ absorption line), and EW(H$α$) (equivalent width of the H$α$ emission line). We find the majority of the spaxels in these galaxies are consistent with models with continuously declining star formation rate, indicating that starbursts occur rarely in local galaxies. We classify the galaxies into three classes: fully star-forming (SF), partly quenched (PQ) and totally quenched (TQ), according to the fraction of quenched area within 1.5 times the effective radius, $f_Q(1.5R_e)$. We find that galaxies less massive than $10^{10}$M$_{\odot}$ present at most weak radial gradients in all the diagnostic parameters. In contrast, galaxies with stellar mass above $10^{10}$M$_{\odot}$ present significant gradients in all the three diagnostic parameters if classified as SF or PQ, but show weak gradients in D$_n$(4000) and EW(H$δ_A$) and no gradients in EW(H$α$) if in the TQ class. This implies the existence of a critical stellar mass, at $\sim10^{10}$M$_{\odot}$, above which the star formation in a galaxy gets shutdown from the inside out. Galaxies tend to evolve synchronously from inner to outer regions before their mass reaches the critical value. We have further divided the sample at fixed mass by both bulge-to-total luminosity ratio and morphological type, finding that our conclusions hold regardless of these factors: it appears that the presence of a central dense object is not a driving parameter, but rather a byproduct of the star formation cessation process.

astro-ph.GA↗

arXiv2018

Two-level Chebyshev filter based complementary subspace method: pushing the envelope of large-scale electronic structure calculations

We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham Hamiltonian on every self-consistent field (SCF) iteration, we employ a two-level Chebyshev polynomial filter based complementary subspace strategy to: 1) compute a set of vectors that span the occupied subspace of the Hamiltonian; 2) reduce subspace diagonalization to just partially occupied states; and 3) obtain those states in an efficient, scalable manner via an inner Chebyshev-filter iteration. By reducing the necessary computation to just partially occupied states, and obtaining these through an inner Chebyshev iteration, our approach reduces the cost of large metallic calculations significantly, while eliminating subspace diagonalization for insulating systems altogether. We describe the implementation of the method within the framework of the Discontinuous Galerkin (DG) electronic structure method and show that this results in a computational scheme that can effectively tackle bulk and nano systems containing tens of thousands of electrons, with chemical accuracy, within a few minutes or less of wall clock time per SCF iteration on large-scale computing platforms. We anticipate that our method will be instrumental in pushing the envelope of large-scale ab initio molecular dynamics. As a demonstration of this, we simulate a bulk silicon system containing 8,000 atoms at finite temperature, and obtain an average SCF step wall time of 51 seconds on 34,560 processors; thus allowing us to carry out 1.0 ps of ab initio molecular dynamics in approximately 28 hours (of wall time).

physics.comp-ph↗