arXiv subjects

Jun Shen

Publications and source records attributed to Jun Shen.

At least 91 records · Page 5Linked to original sources

arXiv2021

High-Level Coupled-Cluster Energetics by Merging Moment Expansions with Selected Configuration Interaction

Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a novel form of the CC($P$;$Q$) theory in which the stochastic Quantum Monte Carlo propagations, used to identify dominant higher-than-doubly excited determinants, are replaced by the selected configuration interaction (CI) approach using the CIPSI algorithm. The advantages of the resulting CIPSI-driven CC($P$;$Q$) methodology are illustrated by a few molecular examples, including the dissociation of $\mathrm{F_2}$ and the automerization of cyclobutadiene, where we recover the electronic energies corresponding to the CC calculations with a full treatment of singles, doubles, and triples based on the information extracted from compact CI wave functions originating from relatively inexpensive Hamiltonian diagonalizations.

physics.chem-ph↗

arXiv2021

Is Externally Corrected Coupled Cluster Always Better than the Underlying Truncated Configuration Interaction?

The short answer to the question in the title is 'no'. We identify classes of truncated configuration interaction (CI) wave functions for which the externally corrected coupled-cluster (ec-CC) approach using the three-body ($T_{3}$) and four-body ($T_{4}$) components of the cluster operator extracted from CI does not improve the results of the underlying CI calculations. Implications of our analysis, illustrated by numerical examples, for the ec-CC computations using truncated and selected CI methods are discussed. We also introduce a novel ec-CC approach using the $T_{3}$ and $T_{4}$ amplitudes obtained with the selected CI scheme abbreviated as CIPSI, correcting the resulting energies for the missing $T_{3}$ correlations not captured by CIPSI with the help of moment expansions similar to those employed in the completely renormalized CC methods.

physics.chem-ph↗

arXiv2021

A Comprehensive Framework for Analyzing IoT Platforms: A Smart City Industrial Experience

The compliance of IoT platforms to quality is paramount to achieve users satisfaction. Currently, we do not have a comprehensive set of guidelines to appraise and select the most suitable IoT platform architectures that meet relevant criteria. This paper is a tentative response to this critical knowledge gap where we adopted the design science research approach to develop a novel evaluation framework. Our research, on the one hand, stimulates an unbiased competition among IoT platform providers and, on the other hand, establishes a solid foundation for IoT platform consumers to make informed decisions in this multiplicity. The application of the framework is illustrated in example scenarios. Moreover, lessons learned from applying design science research are shared.

cs.SE↗

arXiv2021

Smooth inertial manifolds for neutral differential equations with small delays

In this paper, we study the dynamical behaviors of neutral differential equations with small delays. We first establish the existence and smoothness of the global inertial manifolds for these equations. Then we further prove the smoothness of inertial manifolds with respect to small delays for a certain class of neutral differential equations. The method can be also applied to deal with more general small-delay systems. Finally, we apply our main results to the van der Pol oscillator model with small delay.

math.DS↗

arXiv2021

High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions: Further Details and Comparisons

We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and CC Quantum Monte Carlo (QMC) propagations. This article extends our initial study [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017)], which focused on recovering the energies obtained with the CC method with singles, doubles, and triples (CCSDT) using the information extracted from full CI QMC and CCSDT-MC, to the CIQMC approaches truncated at triples and quadruples. It also reports our first semi-stochastic CC($P$;$Q$) calculations aimed at converging the energies that correspond to the CC method with singles, doubles, triples, and quadruples (CCSDTQ). The ability of the semi-stochastic CC($P$;$Q$) formalism to recover the CCSDT and CCSDTQ energies, even when electronic quasi-degeneracies and triply and quadruply excited clusters become substantial, is illustrated by a few numerical examples, including the F-F bond breaking in ${\rm F}_{2}$, the automerization of cyclobutadiene, and the double dissociation of the water molecule.

physics.chem-ph↗

arXiv2021

On the Strong Equivalences for LPMLN Programs

LPMLN is a powerful knowledge representation and reasoning tool that combines the non-monotonic reasoning ability of Answer Set Programming (ASP) and the probabilistic reasoning ability of Markov Logic Networks (MLN). In this paper, we study the strong equivalence for LPMLN programs, which is an important tool for program rewriting and theoretical investigations in the field of logic programming. First of all, we present the notion of p-strong equivalence for LPMLN and present a model-theoretical characterization for the notion. And we investigate the relationships among the p-strong equivalence and other existing notions of strong equivalences for LPMLN. Then, we investigate several properties of the p-strong equivalence from the following four aspects. Firstly, we investigate two relaxed notions of the p-strong equivalence according to practical scenarios of program rewriting, and present corresponding characterizations for the notions. Secondly, we analyze the computational complexities of deciding strong equivalences for LPMLN programs. Thirdly, we investigate the relationships among the strong equivalences of LPMLN and two extensions of ASP: ASP with weak constraints and ordered disjunctions. Finally, we investigate LPMLN program simplification via the p-strong equivalence and present some syntactic conditions that decide the p-strong equivalence between a single LPMLN rule and the empty program. The contributions of the paper are as follows. Firstly, all of the results presented in this paper provide a better understanding of LPMLN programming, which helps us further explore the properties of LPMLN. Secondly, the relationships among the strong equivalences open a way to study the strong equivalences for some logic formalisms by translating into LPMLN. Thirdly, the program simplification can be used to enhance the implementations of the LPMLN solvers ...

cs.LO↗

arXiv2020

Isoenergetic Two-Photon Excitation Enhances Solvent-to-Solute Excited-State Proton Transfer

Two-photon excitation is an attractive means for controlling chemistry in both space and time. Isoenergetic one- and two-photon excitations (OPE and TPE) in non-centrosymmetric molecules are often assumed to reach the same excited state and, hence, to produce similar excited-state reactivity. We compare the solvent-to-solute excited-state proton transfer of the super photobase FR0-SB following isoenergetic OPE and TPE. We find up to 62 % increased reactivity following TPE compared to OPE. From steady-state spectroscopy, we rule out the involvement of different excited states and find that OPE and TPE spectra are identical in non-polar solvents but not in polar ones. We propose that differences in the matrix elements that contribute to the two-photon absorption cross sections lead to the observed enhanced isoenergetic reactivity, consistent with the predictions of our high-level coupled-cluster-based computational protocol. We find that polar solvent configurations favor greater dipole moment change between ground and excited states, which enters the probability for two-photon excitations as the absolute value squared. This, in turn, causes a difference in the Franck-Condon region reached via TPE compared to OPE. We conclude that a new method has been found for controlling chemical reactivity via the matrix elements that affect two-photon cross sections, which may be of great utility for spatial and temporal precision chemistry.

physics.chem-ph↗

arXiv2020

The Ground State Electronic Energy of Benzene

We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standard correlation-consistent basis set of double-$ζ$ quality. As a broad international endeavour, our suite of wave function-based correlation methods collectively represents a diverse view of the high-accuracy repertoire offered by modern electronic structure theory. In our assessment, the evaluated high-level methods are all found to qualitatively agree on a final correlation energy, with most methods yielding an estimate of the FCI value around $-863$ m$E_{\text{H}}$. However, we find the root-mean-square deviation of the energies from the studied methods to be considerable (1.3 m$E_{\text{H}}$), which in light of the acclaimed performance of each of the methods for smaller molecular systems clearly displays the challenges faced in extending reliable, near-exact correlation methods to larger systems. While the discrepancies exposed by our study thus emphasize the fact that the current state-of-the-art approaches leave room for improvement, we still expect the present assessment to provide a valuable community resource for benchmark and calibration purposes going forward.

physics.chem-ph↗

arXiv2020

Evidence for gravitational-wave dominated emission in the central engine of short GRB 200219A

GRB 200219A is a short gamma-ray burst (GRB) with an extended emission (EE) lasting $\sim 90$s. By analyzing data observed with the {\em Swift}/BAT and {\em Fermi}/GBM, we find that a cutoff power-law model can adequately fit the spectra of the initial short pulse with $\rm E_{p}=1387^{+232}_{-134}$ keV. More interestingly, together with the EE component and early X-ray data, it exhibits plateau emission smoothly connected with a $\sim t^{-1}$ segment and followed by an extremely steep decay. The short GRB composed of those three segments is unique in the {\em Swift} era and is very difficult to explain with the standard internal/external shock model of a black hole central engine, but could be consistent with the prediction of a magnetar central engine from the merger of an NS binary. We suggest that the plateau emission followed by a $\sim t^{-1}$ decay phase is powered by the spin-down of a millisecond magnetar, which loses its rotation energy via GW quadrupole radiation. Then, the abrupt drop decay is caused by the magnetar collapsing into a black hole before switching to EM-dominated emission. This is the first short GRB for which the X-ray emission has such an intriguing feature powered by a magnetar via GW-dominated radiation. If this is the case, one can estimate the physical parameters of a magnetar, the GW signal powered by a magnetar and the merger-nova emission are also discussed.

astro-ph.HE↗

arXiv2020

Photoluminescence and photochemistry of the $V_B^-$ defect in hexagonal boron nitride

Extensive photochemical and spectroscopic properties of the $V_B^-$ defect in hexagonal boron nitride are calculated, concluding that the observed photoemission associated with recently observed optically-detected magnetic resonance is most likely of (1)3E" to (1)3A2' origin. Rapid intersystem crossing from the defect's triplet to singlet manifolds explains the observed short excited-state lifetime and very low quantum yield. New experimental results reveal smaller intrinsic spectral bandwidths than previously recognized, interpreted in terms spectral narrowing and zero-phonon-line shifting induced by the Jahn-Teller effect. Different types of computational methods are applied to map out the complex triplet and singlet defect manifolds, including the doubly ionised formulation of the equation-of-motion coupled-cluster theory that is designed to deal with the open-shell nature of defect states, and mixed quantum-mechanics/molecular-mechanics schemes enabling 5763-atom simulations. Two other energetically feasible spectral assignments from amongst the singlet and triplet manifolds are considered, but ruled out based on inappropriate photochemical properties.

cond-mat.mtrl-sci↗

arXiv2020

A Machine Learning Framework for Data Ingestion in Document Images

Paper documents are widely used as an irreplaceable channel of information in many fields, especially in financial industry, fostering a great amount of demand for systems which can convert document images into structured data representations. In this paper, we present a machine learning framework for data ingestion in document images, which processes the images uploaded by users and return fine-grained data in JSON format. Details of model architectures, design strategies, distinctions with existing solutions and lessons learned during development are elaborated. We conduct abundant experiments on both synthetic and real-world data in State Street. The experimental results indicate the effectiveness and efficiency of our methods.

cs.CV↗

arXiv2020

The properties of prompt emission in short GRBs with extended emission observed by {\em Fermi}/GBM

Short GRBs with extended emission (EE) that are composed initially of a short-hard spike and followed by a long-lasting EE, are thought to be classified as a subsection of short GRBs. The narrow energy band available during the {\em Swift} era combined with a lack of spectral information prevented discovery of the intrinsic properties of those events. In this paper, we performed a systematic search of short GRBs with EE by using all available {\em Fermi}/GBM data. The search identified 26 GBM-detected short GRBs with EE that are similar to GRB 060614 observed by {\em Swift}/BAT. We focus on investigating the spectral and temporal properties for both the hard spike and the EE components of all 26 GRBs, and explore differences and possible correlations between them. We find that while the peak energy ($E_{\rm p}$) of the hard spikes is a little bit harder than that of the EE, but their fluences are comparable. The harder $E_{\rm p}$ seems to correspond to a larger fluence and peak flux with a large scatter for both the hard spike and EE components. Moreover, the $E_{\rm p}$ of both the hard spikes and EE are compared to other short GRBs. Finally, we also compare the properties of GRB 170817A with those short GRBs with EE and find no significant statistical differences between them. We find that GRB 170817A has the lowest $E_{\rm p}$, likely because it was off-axis.

astro-ph.HE↗

arXiv2019

On the Strong Equivalences of LPMLN Programs

By incorporating the methods of Answer Set Programming (ASP) and Markov Logic Networks (MLN), LPMLN becomes a powerful tool for non-monotonic, inconsistent and uncertain knowledge representation and reasoning. To facilitate the applications and extend the understandings of LPMLN, we investigate the strong equivalences between LPMLN programs in this paper, which is regarded as an important property in the field of logic programming. In the field of ASP, two programs P and Q are strongly equivalent, iff for any ASP program R, the programs P and Q extended by R have the same stable models. In other words, an ASP program can be replaced by one of its strong equivalent without considering its context, which helps us to simplify logic programs, enhance inference engines, construct human-friendly knowledge bases etc. Since LPMLN is a combination of ASP and MLN, the notions of strong equivalences in LPMLN is quite different from that in ASP. Firstly, we present the notions of p-strong and w-strong equivalences between LPMLN programs. Secondly, we present a characterization of the notions by generalizing the SE-model approach in ASP. Finally, we show the use of strong equivalences in simplifying LPMLN programs, and present a sufficient and necessary syntactic condition that guarantees the strong equivalence between a single LPMLN rule and the empty program.

cs.LO↗

arXiv2019

Diagnosing the remnants of binary neutron star merger from GW170817/GRB170817A event

The event GW170817/GRB 170817A, discovered via the successful joint observation of its gravitational wave radiation and its multi-wavelength electromagnetic counterparts, was the first definite "smoking-gun" from the merger of two neutron stars (NSs). However, the remnant of the merger remains unknown. Piro et al. recently claimed that a low-significance X-ray variability in GRB 170817A. By systematically comparing the properties of variability in the afterglow of GRB 170817A and X-ray flares in GRB afterglows, we find that this X-ray variability seems to share similar statistical correlations with X-ray flares in GRB afterglows. We further investigate several possible merger product scenarios to see whether they can produce the observed X-ray variability in GRB 170817A. The first scenario invokes a stable magnetar as the central engine producing the later X-ray variability via differential rotation or fall-back accretion onto the NS. The second scenario invokes a black hole as the central engine with a fall-back accretion process. The final scenario is a central engine with a long-lived supra-massive NS. We find that the first two scenarios have difficulty producing the later X-ray variability, which requires either an impractical NS magnetic field or an extraordinarily large stellar envelope and an extremely long accretion timescale. However, the third scenario seems to be consistent with observations, and the later X-ray variability can be produced by the magnetosphere which is expelled following the collapse of the NS with a $B_p\in(3.6, 13.5)\times10^{13}$ G.

astro-ph.HE↗

arXiv2018

Gamma-Ray Burst/Supernova Associations: Energy partition and the case of a magnetar central engine

The favored progenitor model for Gamma-ray Bursts (GRBs) with Supernova (SN) association is the core collapse of massive stars. One possible outcome of such a collapse is a rapidly spinning, strongly magnetized neutron star ("magnetar"). We systematically analyze the multi-wavelength data of GRB/SN associations detected by several instruments before 2017 June. Twenty GRB/SN systems have been confirmed via direct spectroscopic evidence or a clear light curve bump, as well as some spectroscopic evidence resembling a GRB-SN. We derive/collect the basic physical parameters of the GRBs and the SNe, and look for correlations among these parameters. We find that the peak brightness, $\rm ^{56}Ni$ mass, and explosion energy of SNe associated with GRBs are statistically higher than other Type Ib/c SNe. A statistically significant relation between the peak energy of GRBs and the peak brightness of their associated SNe is confirmed. No significant correlations are found between the GRB energies (either isotropic or beaming-corrected) and the supernova energy. We investigate the energy partition within these systems and find that the beaming-corrected GRB energy of most systems is smaller than the SN energy, with less than 30\% of the total energy distributed in the relativistic jet. The total energy of the systems is typically smaller than the maximum available energy of a millisecond magnetar ($2\times 10^{52}$ erg), especially if aspherical SN explosions are considered. The data are consistent with-though not a proof of-the hypothesis that most, but not all, GRB/SN systems are powered by millisecond magnetars.

astro-ph.HE↗

arXiv2016

A Multi Perspective Approach for Understanding the Determinants of Cloud Computing Adoption among Australian SMEs

Cloud computing is proved to be an effective computing technology for organisations through the advantages that it offers such as cost-effectiveness, IT technical agility and scalability, enhancing businesses processes, and increasing enterprises competitiveness. In Australia, there is an emerging trend that small and medium-sized enterprises (SMEs) begin to adopt this technology in the conventional working practices. However, there is a dearth of prior studies on examining the factors that influence the cloud computing adoption among Australian SMEs. To fill the empirical vacuum, this research-in-progress proposes an integrated framework for examining the determinants of cloud computing service adoption with the consideration of the unique characteristics of Australian SMEs, such as relatively low adoption of cloud computing services, less innovative, and limited knowledge about cloud computing and its benefits and hindrances. To this end, we are conducting consecutive studies to investigate this research issue. An exploratory interview study will be undertaken to identify and verify the unique characteristics of Australian SMEs toward the cloud computing adoption. This is followed by an organisational level survey that examines the effects of those determinants on cloud computing adoption. Finally, a decision model for cloud computing adoption among Australian SMEs will be developed by using a Multi Criteria Decision Approach (MCDA) through rating, prioritising, and ranking of various criteria and alternatives available to the decision makers. Adopting the mixed-method research fashion, this research-in-progress intends to make significant implications to scholars and practitioners alike in the cloud computing research and applications areas.

cs.CY↗

arXiv2015

A Formal Study on Backward Compatible Dynamic Software Updates

We study the dynamic software update problem for programs interacting with an environment that is not necessarily updated. We argue that such updates should be backward compatible. We propose a general definition of backward compatibility and cases of backward compatible program update. Based on our detailed study of real world program evolution, we propose classes of backward compatible update for interactive programs, which are included at an average of 32% of all studied program changes. The definitions of update classes are parameterized by our novel framework of program equivalence, which generalizes existing results on program equivalence to non-terminating executions. Our study of backward compatible updates is based on a typed extension of W language.

cs.SE↗

arXiv2011

Symmetric Group Testing and Superimposed Codes

We describe a generalization of the group testing problem termed symmetric group testing. Unlike in classical binary group testing, the roles played by the input symbols zero and one are "symmetric" while the outputs are drawn from a ternary alphabet. Using an information-theoretic approach, we derive sufficient and necessary conditions for the number of tests required for noise-free and noisy reconstructions. Furthermore, we extend the notion of disjunct (zero-false-drop) and separable (uniquely decipherable) codes to the case of symmetric group testing. For the new family of codes, we derive bounds on their size based on probabilistic methods, and provide construction methods based on coding theoretic ideas.

cs.IT↗