SearcharxivSearch

arXiv subjects

Rongrong Liu

Publications and source records attributed to Rongrong Liu.

At least 19 recordsLinked to original sources

InstructVVT: Instruction-Driven Video Virtual Try-On without Auxiliary Spatial Priors

Video virtual try-on is a highly constrained editing task requiring the precise replacement of a target person's clothing while strictly preserving the original video's spatial structure and temporal dynamics. Existing methods heavily rely on auxiliary handcrafted spatial priors (e.g., masks, poses) for editing control. However, these priors are prone to failure in unconstrained real-world videos and often compress rich visual context into incomplete structural signals. Furthermore, standard reconstruction objectives fail to fully capture try-on-specific human preferences. To address these challenges, we propose InstructVVT, an instruction-driven and reference-guided video virtual try-on framework based on a Diffusion Transformer (DiT) that operates without inference-time spatial priors. Our core insight is to recover fine-grained control directly from the input triplet (source video, reference garment, and instruction) via a dual-level reference conditioning scheme. Specifically, an MLLM infers semantic edit tokens for target disambiguation and structural preservation, while a lightweight conditioning pathway explicitly injects fine-grained visual garment details. Finally, we design a try-on-specific reward and utilize the DiffusionNFT algorithm to align the model with human preferences. Extensive experiments on ViViD-S and TripVVT-Bench demonstrate that InstructVVT outperforms state-of-the-art open-source methods in garment fidelity, structural preservation, and temporal consistency, despite requiring fewer inference-time controls.

cs.CV

Introducing the Lumina project: large-volume radiation-hydrodynamic simulations of the epochs of hydrogen and helium reionization

Understanding how galaxies and active galactic nuclei (AGN) jointly drive the reionization of the intergalactic medium (IGM) across cosmic time remains a major challenge in cosmology. We present Lumina, a large-volume radiation-hydrodynamic simulation that self-consistently follows the coupled evolution of the intergalactic medium, galaxies, and AGN through HI, HeI, and HeII reionization down to redshift $z=3$. Lumina evolves a cosmological volume of comoving side length $L_{\mathrm{box}}=500\,\mathrm{cMpc}$ with $2\times 6000^{3}$ resolution elements, corresponding to baryonic and dark-matter mass resolutions of $3.6\times 10^{6}\,\text{M}_{\odot}$ and $1.9\times 10^{7}\,\text{M}_{\odot}$, respectively. The simulation uses the moving-mesh code AREPO, combining the IllustrisTNG galaxy-formation model with a GPU-accelerated M1 radiation-transport solver in six frequency bins. The initial conditions employ separate transfer functions for baryons and dark matter and include their relative streaming velocity. Lumina predicts a late, predominantly stellar-driven hydrogen reionization, with the median sub-volume fully ionized by $z\approx 5.2$ and residual neutral HI patches persisting until $z\approx 4.75$. HeII reionization is driven self-consistently by AGN and is nearly complete by $z=3$. The simulation yields a Thomson-scattering optical depth in excellent agreement with Planck, an IGM thermal history and photoionization background broadly consistent with observational constraints, and a clear late-time thermal boost associated with HeII reionization. Its galaxy population remains consistent with the original IllustrisTNG project, while the larger volume improves statistics for rare objects, large-scale environments, and cosmic variance, enabling forward modelling of observables linking HI and HeII topologies to the evolving galaxy and AGN populations.

astro-ph.CO

A Novel Implementation of Self-Interacting Dark Matter in AREPO

Self-interacting dark matter (SIDM) influences halo structure through collisional heat transport and may solve several small-scale puzzles in structure formation. SIDM creates thermalized cores in low-mass haloes, which may account for the observed cored dwarf galaxies. During late-time gravothermal core collapse, SIDM can produce dense low-mass DM haloes and substructures detected through perturbations to cold stellar streams and strong gravitational lenses. In this work, we present a new Monte-Carlo SIDM implementation in the moving-mesh code AREPO-2, designed for efficiency, scalability, and extensibility. The central feature of the implementation is a dedicated DM-only neighbour-search tree that decouples the scattering solver from gravity. This preserves compatibility with the hierarchical time integration used by AREPO-2 while leaving the optimized gravity solver unconstrained. A pairwise communication scheme between MPI tasks allows tracking multiple scattering events in a single timestep while conserving momentum and energy and maintaining parallel consistency by construction. This is complemented by a per-pair timestep criterion that significantly reduces unnecessary timestep restrictions. The implementation natively supports velocity-dependent cross-sections and inelastic interactions, while a compact interface is designed for additional SIDM physics to be implemented without knowledge of the parallelization layer. We validate the implementation for isotropic, elastic scattering using a suite of idealized and cosmological tests. We assess performance and scalability in isolated core-collapse simulations and in cosmological boxes, both DM-only and with baryons. Except during the late stages of gravothermal collapse, SIDM simulations incur only modest overhead relative to the corresponding CDM runs and are substantially faster than the previous SIDM implementation in AREPO-1.

astro-ph.CO

The Lumina Project: Intergalactic Clumping and Recombination Sinks

Recombinations during the Epoch of Reionization are intrinsically inhomogeneous, with different regions of the intergalactic medium contributing unevenly depending on their density, temperature, ionization state, and spatial patchiness. We combine the high- and medium-resolution 95.5 cMpc Thesan-1 andh Thesan-2 runs with the significantly larger 500 cMpc Lumina simulation to measure clumping factors and recombination rates consistently across different resolutions and box sizes. We consider the standard ionized hydrogen clumping factor, $C_{\rm HII} \equiv \langle n_{\rm HII}^2\rangle/\langle n_{\rm HII}\rangle^2$, and a recombination-weighted clumping factor, $C_{\rm rec}$. Despite differences in resolution, volume, and reionization history, the simulations show an approximately universal clumping evolution at the 10-20% level when parametrized by the global ionized fraction $x_{\rm HII}$ rather than by redshift. Across all simulations, $C_{\rm rec}$ remains systematically below $C_{\rm HII}$, with the discrepancy increasing toward lower redshift as photoheating suppresses recombinations. In \lumina, the density-only prescription overpredicts the instantaneous recombination rate by factors of 1.29 at $z\approx8$ and 1.84 at $z\approx5$, and the cumulative recombination count by a factor of 1.45 by $z\approx5$. Mapping the recombination budget in the joint overdensity-temperature plane reveals that the dominant recombination ridges closely follow simple analytic thermal equilibrium bands. Finally, we introduce a phase-space recombination integral and define a phase-space clumping factor, $C_{\rm ps}(Δ,T)$, which isolates the intrinsic recombination enhancement associated with ionization structure and thermal state at fixed overdensity and temperature.

astro-ph.GA

The Lumina Project: The Demographics of Active Galactic Nuclei from Quasars to Little Red Dots at $z\geq 3$

High-redshift active galactic nuclei (AGN) serve as powerful probes of early black-hole growth, galaxy formation, and the evolving intergalactic medium (IGM). In this work, we use Lumina, a cosmological radiation-hydrodynamic simulation spanning the epochs of hydrogen and helium reionization, which combines a large $(500\,{\rm cMpc})^3$ volume with $2\times 6000^3$ resolution elements, to explore high-redshift AGN. The simulation self-consistently follows hundreds of millions of galaxies and supermassive black holes (SMBHs), together with their impact on the ionization and thermal state of the IGM. We exploit this uniquely large dynamic range to predict multi-band AGN luminosity functions (LFs) at $z \geq 3$, from hard X-rays to the mid-infrared. These predictions encompass both moderately luminous quasars and the faint ``Little Red Dots'' (LRDs) uncovered by JWST. We develop an empirical model that maps simulated SMBHs onto observed AGN using bolometric and extinction/absorption corrections for canonical AGN and LRDs, and in which SMBHs with $M_{\rm BH}\leq 10\,M_{\rm seed} \sim 10^{7}\,{\rm M}_{\odot}$ stay in the LRD phase with a duty cycle of $30\%$. This simple framework reproduces the observed LFs and clustering of LRDs. Meanwhile, the pre-JWST quasar LF constraints are recovered, although we find that a $\sim 0.3$ dex log-normal scatter in bolometric luminosity is required to reproduce the bright end. We place the simulated AGN population in the cosmological context by quantifying the redshift evolution of AGN and LRD number densities, and their contributions to the integrated BH mass densities. The same AGN population is the dominant driver for the HeII reionization modelled self-consistently in Lumina. This empirical AGN model paves the way for general population-synthesis models of high-redshift AGN, including LRDs, in a unified cosmological framework.

astro-ph.GA

The Lumina Project: CMB Optical Depth Fluctuations from Patchy Reionization

Patchy reionization couples the ionized-bubble morphology to the underlying density field, making the CMB Thomson optical depth sensitive to both the global ionization history and anisotropic fluctuations on the sky. Using the large-volume radiation-hydrodynamical Lumina simulation, we compute $τ_{\rm CMB}$ in two ways: (i) from global volume- and mass-weighted ionization histories, and (ii) from explicit line-of-sight integrations through on-the-fly light cones. We find that the sightline-averaged optical depth in the light cone, $\langle τ_{\rm LOS} \rangle = 0.0550$, exceeds the value inferred from a global volume-weighted history, $τ_{{\rm CMB},V} = 0.0515$, by $\approx 7\%$. This enhancement is largely captured by the global mass-weighted prediction, $τ_{{\rm CMB},m} = 0.0544$, indicating that precision comparisons to CMB optical-depth constraints should use mass-weighted electron fractions or explicit light-cone integration rather than volume-weighted ionized fractions alone. The excess optical depth accumulates primarily near $z_{\rm LOS} = 8.0^{+1.9}_{-1.3}$, where the combination of high physical density and strong ionization-field patchiness is greatest. The resulting $τ_{\rm LOS}$ field is non-Gaussian and exhibits $\gtrsim 5\%$ sightline-to-sightline scatter, with fluctuations tracing rare early-ionized overdensities and large-scale structure. Coarse-graining experiments show that smoothing the ionization field on $\gtrsim 3 {\rm cMpc}$ scales suppresses the density-ionization correlation and biases $τ_{\rm CMB}$ low relative to the resolved calculation. Finally, angular power spectra and real-space correlation functions decomposed into HII, HeII, and HeIII auto- and cross-contributions reveal scale-dependent departures from simple hydrogen-helium co-tracing and evolving characteristic scales with redshift.

astro-ph.CO

Simulation-Based Prediction of Black Hole Spectra: From $10M_\odot$ to $10^8 M_\odot$

It has long been thought that black hole accretion flows are driven by magnetohydrodynamic (MHD) turbulence, and there are now many general relativistic global simulations illustrating the dynamics of this process. However, many challenges must be overcome in order to predict observed spectra from luminous systems. Ensuring energy conservation, local thermal balance, and local ionization equilibrium, our post-processing method incorporates all the most relevant radiation mechanisms: relativistic Compton scattering, bremsstrahlung, and lines and edges for 30 elements and all their ions. Previous work with this method was restricted to black holes of $10 M_\odot$; here, for the first time, we extend it to $10^8 M_\odot$ and present results for two sub-Eddington accretion rates and black hole spin parameter 0.9. The spectral shape predicted for stellar-mass black holes matches the low-hard state for the lower accretion rate and the steep power law state for the higher accretion rate. For high black hole mass, both accretion rates yield power-law continua from $\sim 0.5 - 50$~keV whose X-ray slopes agree well with observations. For intermediate mass black holes, we find a soft X-ray excess created by inverse Compton scattering of low-energy photons produced in the thermal part of the disk; this mechanism may be relevant to the soft X-ray excess commonly seen in massive black holes. Thus, our results show that standard radiation physics applied to GRMHD simulation data can yield spectra reproducing a number of the observed properties of accreting black holes across the mass spectrum.

astro-ph.HE

Galaxy Model Subtraction with a Convolutional Denoising Autoencoder

Galaxy model subtraction removes the smooth light of nearby galaxies so that fainter sources (e.g., stars, star clusters, background galaxies) can be identified and measured. Traditional approaches (isophotal or parametric fitting) are semi-automated and can be challenging for large data sets. We build a convolutional denoising autoencoder (DAE) for galaxy model subtraction: images are compressed to a latent representation and reconstructed to yield the smooth galaxy, suppressing other objects. The DAE is trained on GALFIT-generated model galaxies injected into real sky backgrounds and tested on real images from the Next Generation Virgo Cluster Survey (NGVS). To quantify performance, we conduct an injection-recovery experiment on residual images by adding mock globular clusters (GCs) with known fluxes and positions. Our tests confirm a higher recovery rate of mock GCs near galaxy centers for complex morphologies, while matching ellipse fitting for smooth ellipticals. Overall, the DAE achieves subtraction equivalent to isophotal ellipse fitting for regular ellipticals and superior results for galaxies with high ellipticities or spiral features. Photometry of small-scale sources on DAE residuals is consistent with that on ellipse-subtracted residuals. Once trained, the DAE processes an image cutout in $\lesssim 0.1$ s, enabling fast, fully automatic analysis of large data sets. We make our code available for download and use.

astro-ph.IM

Unveiling the atmosphere of the super-Jupiter HAT-P-14 b with JWST NIRISS and NIRSpec

We report the combined JWST NIRSpec/G395H and NIRISS/SOSS transmission spectrum of the transiting super-Jupiter HAT-P-14 b, from 0.60 $μm$ to 5.14 $μm$. Initial analysis of these data reported a near-featureless spectrum at NIRSpec wavelengths range (2.87 $μm$ to 5.14 $μm$) consistent with the small atmospheric scale height of the planet and unexplained bumps and wiggles at NIRISS wavelengths range (0.6 $μm$ to 2.8 $μm$). Here, we produce a self-consistent spectrum of HAT-P-14 b's atmosphere with an up-to-date reduction. We detect H$_2$O (3.09 $σ$) both across NIRISS/SOSS wavelengths range and at the bluest end of NIRSpc/G395H as well as a gray cloud deck (1.90 $σ$). We constrain the atmospheric metallicity of HAT-P-14 b to be roughly Solar, with [Fe/H] $= -0.08^{+0.89}_{-0.98}$, consistent with the planet mass-metallicity relationship. The differences compared to previous works are likely due to the improved STScI jwst pipeline, which highlights the need to reanalyze the early NIRISS/SOSS transiting exoplanet targets with the latest methods. As HAT-P-14 b is placed as the 805th best target for transmission spectroscopy according to Transmission Spectroscopy Metrics (TSM), our results showcase JWST's unparalleled photometric precision which can easily characterize a thousand exoplanets' atmospheres through transmission spectroscopy.

astro-ph.EP

Simulation-Based Prediction of Black Hole X-ray Spectra and Spectral Variability

Data derived from general relativistic magnetohydrodynamic simulations of accretion onto black holes can be used as input to a postprocessing scheme that predicts the radiated spectrum. Combining a relativistic Compton scattering radiation transfer solution in the corona with detailed local atmosphere solutions incorporating local ionization and thermal balance within the disk photosphere, it is possible to study both spectral formation and intrinsic spectral variability in the radiation from relativistic accretion disks. With this method, we find that radiatively efficient systems with black holes of $10M_\odot$ accreting at $\approx 0.01$ in Eddington units produce spectra very similar to those observed in the hard states of X-ray binaries. The spectral shape above 10keV is well described by a power law with an exponential cutoff. Intrinsic turbulent variations lead to order-unity changes in bolometric luminosity, variations in the logarithmic spectral slope $\sim 0.1$, and factor of 2 alterations in the cutoff energy on timescales $\sim 50(M_{\rm BH}/10 M_\odot)$ms. Within the corona, the range of gas temperature spans more than 1 order of magnitude. The wide distribution of temperatures is central to defining the spectrum: the logarithmic spectral slope is harder by $\sim 0.3$ and the cutoff energy larger by a factor $\sim 10 - 30$ than if the coronal temperature everywhere were its mass-weighted mean.

astro-ph.HE

Mass-Dependent Radial Distribution of Single and Binary Stars in the Pleiades and their Dynamical Implications

The Pleiades is a young open cluster that has not yet dynamically relaxed, making it an ideal target to observe various internal dynamical effects. By employing a well-defined sample of main-sequence (MS) cluster members, including both MS single stars and unresolved MS+MS binaries, we revisited their individual masses and mass functions and quantified the mass dependence of their radial distributions. We found that the mass function of binaries is more top-heavy than that of single stars. Significant mass segregation is observed for both single and binary populations respectively, with more massive objects concentrated towards the cluster center. Notably, within given mass ranges, binaries are distributed more scattered than single stars, providing direct evidence for more efficient dynamical disruption of binaries in the inner region. The radial distribution of the binary fraction, expressed as the $f_{\rm b}-R$ relation can be characterized by a bimodal shape, with higher $f_{\rm b}$ values in both innermost and outermost regions of the cluster. The lower-mass subsample exhibits a monotonic increase in $f_{\rm b}$ with radius, reflecting the impact of binary disruption. Conversely, for the higher-mass subsample, $f_{\rm b}$ decreases with radius. It can be explained that these massive cluster members, which possess higher binary probabilities, have already undergone significant mass segregation. All these observational evidence and analyses related to the radial mass distribution imply that the Pleiades is currently undergoing a complicated interplay of various internal dynamical effects, of which the modulation between mass segregation and binary disruption is particularly pronounced.

astro-ph.SR

Large Scale Finite-Temperature Real-time Time Dependent Density Functional Theory Calculation with Hybrid Functional on ARM and GPU Systems

Ultra-fast electronic phenomena originating from finite temperature, such as nonlinear optical excitation, can be simulated with high fidelity via real-time time dependent density functional theory (rt-TDDFT) calculations with hybrid functional. However, previous rt-TDDFT simulations of real materials using the optimal gauge--known as the parallel transport gauge--have been limited to low-temperature systems with band gaps. In this paper, we introduce the parallel transport-implicit midpoint (PT-IM) method, which significantly accelerates finite-temperature rt-TDDFT calculations of real materials with hybrid function. We first implement PT-IM with hybrid functional in our plane wave code PWDFT, and optimized it on both GPU and ARM platforms to build a solid baseline code. Next, we propose a diagonalization method to reduce computation and communication complexity, and then, we employ adaptively compressed exchange (ACE) method to reduce the frequency of the most expensive Fock exchange operator. Finally, we adopt the ring\_based method and the shared memory mechanism to overlap computation and communication and alleviate memory consumption respectively. Numerical results show that our optimized code can reach 3072 atoms for rt-TDDFT simulation with hybrid functional at finite temperature on 192 computing nodes, the time-to-solution for one time step is 429.3s, which is 41.4 times faster compared to the baseline.

cond-mat.mtrl-sci

Photometric Determination of Unresolved Main-sequence Binaries in the Pleiades: Binary Fraction and Mass Ratio Distribution

Accurate determination of binary fractions ($f_{\rm b}$) and mass ratio ($q$) distributions is crucial for understanding the dynamical evolution of open clusters. We present an improved multiband fitting technique to enhance the analysis of binary properties. This approach enables an accurate photometric determination of $f_{\rm b}$ and $q$ distribution in a cluster. The detectable mass ratio can be down to the $q_{\rm lim}$, limited by the minimum stellar mass in theoretical models. First, we derived an empirical model for magnitudes of Gaia DR3 and 2MASS bands that match the photometry of single stars in the Pleiades. We then performed a multiband fitting for each cluster member, deriving the probability density function (PDF) of its primary mass ($\mathcal{M}_1$) and $q$ in the Bayesian framework. 1154 main-sequence (MS) single stars or unresolved MS+MS binaries are identified as members of the Pleiades. By stacking their PDFs, we conducted a detailed analysis of binary properties of the cluster. We found the $f_{\rm b}$ of this sample is $0.34 \pm 0.02$. The $q$ distribution exhibits a three-segment power-law profile: an initial increase, followed by a decrease, and then another increase. This distribution can be interpreted as a fiducial power-law profile with an exponent of -1.0 that is determined in the range of $0.3 < q < 0.8$, but with a deficiency of binaries at lower $q$ and an excess at higher $q$. The variations of $f_{\rm b}$ and $q$ with $\mathcal{M}_1$ reveal a complex binary distribution within the Pleiades, which might be attributed to a combination of primordial binary formation mechanisms, dynamical interactions, and the observational limit of photometric binaries imposed by $q_{\rm lim} (\mathcal{M}_1)$.

astro-ph.SR

Spatiotemporal modeling of grip forces captures proficiency in manual robot control

This paper builds on our previous work by exploiting Artificial Intelligence to predict individual grip force variability in manual robot control. Grip forces were recorded from various loci in the dominant and non dominant hands of individuals by means of wearable wireless sensor technology. Statistical analyses bring to the fore skill specific temporal variations in thousands of grip forces of a complete novice and a highly proficient expert in manual robot control. A brain inspired neural network model that uses the output metric of a Self Organizing Map with unsupervised winner take all learning was run on the sensor output from both hands of each user. The neural network metric expresses the difference between an input representation and its model representation at any given moment in time t and reliably captures the differences between novice and expert performance in terms of grip force variability.Functionally motivated spatiotemporal analysis of individual average grip forces, computed for time windows of constant size in the output of a restricted amount of task-relevant sensors in the dominant (preferred) hand, reveal finger-specific synergies reflecting robotic task skill. The analyses lead the way towards grip force monitoring in real time to permit tracking task skill evolution in trainees, or identify individual proficiency levels in human robot interaction in environmental contexts of high sensory uncertainty. Parsimonious Artificial Intelligence (AI) assistance will contribute to the outcome of new types of surgery, in particular single-port approaches such as NOTES (Natural Orifice Transluminal Endoscopic Surgery) and SILS (Single Incision Laparoscopic Surgery).

cs.RO

Correction factors of the measurement errors of the LAMOST-LRS stellar parameters

We aim to investigate the propriety of stellar parameter errors of the official data release of the LAMOST low-resolution spectroscopy (LRS) survey. We diagnose the errors of radial velocity (RV), atmospheric parameters ([Fe/H], T eff , log g) and α-enhancement ([α/M]) for the latest data release version of DR7, including 6,079,235 effective spectra of 4,546,803 stars. Based on the duplicate observational sample and comparing the deviation of multiple measurements to their given errors, we find that, in general, the error of [α/M] is largely underestimated, and the error of radial velocity is slightly overestimated. We define a correction factor k to quantify these misestimations and correct the errors to be expressed as proper internal uncertainties. Using this self-calibration technique, we find that the k-factors significantly vary with the stellar spectral types and the spectral signal-to-noise ratio (SNR). Particularly, we reveal a strange but evident trend between k-factors and error themselves for all five stellar parameters. Larger errors tend to have smaller k-factor values, i.e., they were more overestimated. After the correction, we recreate and quantify the tight correlations between SNR and errors, for all five parameters, while these correlations have dependence on spectral types. It also suggests that the parameter errors from each spectrum should be corrected individually. Finally, we provide the error correction factors of each derived parameter of each spectrum for the entire LAMOST-LRS DR7.

astro-ph.IM

MaNGA 8313-1901: gas accretion observed in a blue compact dwarf galaxy?

Gas accretion is an important process in the evolution of galaxies, but it has limited direct observational evidences. In this paper, we report the detection of a possible ongoing gas accretion event in a Blue Compact Dwarf (BCD) galaxy, MaNGA 8313-1901, observed by the Mapping Nearby Galaxies and Apache Point Observatory (MaNGA) program. This galaxy has a distinct off-centered blue clump to the northeast (the NE clump) that shows low metallicity and enhanced star-formation. The kinematics of the gas in the NE clump also seems to be detached from the host BCD galaxy. Together with the metallicity drop of the NE clump, it suggests that the NE clump likely has an external origin, such as the gas accretion or galaxy interaction, rather than an internal origin, such as an \hii~complex in the disk. After removing the underlying host component, we find that the spectrum of the "pure" clump can match very well with a modeled spectrum containing a stellar population of the young stars ($\le 7$ Myr) only. This may imply that the galaxy is experiencing an accretion of cold gas, instead of a merger event involving galaxies with significant pre-existing old stars. We also find signs of another clump (the SW clump) at the south-west corner of the host galaxy, and the two clumps may share the same origin of gas accretion.

astro-ph.GA

Analysis of a JWST NIRSpec Lab Time Series: Characterizing Systematics, Recovering Exoplanet Transit Spectroscopy, and Constraining a Noise Floor

The James Webb Space Telescope's NIRSpec instrument will unveil the nature of exoplanet atmospheres across the wealth of planet types, from temperate terrestrial worlds to ultrahot Jupiters. In particular, the 0.6-5.3 micron PRISM mode is especially well-suited for efficient spectroscopic exoplanet observations spanning a number of important spectral features. We analyze a lab-measured NIRSpec PRISM mode Bright Object Time Series (BOTS) observation from the perspective of a JWST user to understand the instrument performance and detector properties. We create two realistic transiting exoplanet time series observations by performing injection-recovery tests on the lab-measured data to quantify the effects of real instrument jitter, drift, intrapixel sensitivity variations, and 1/$f$ noise on measured transmission spectra. By fitting the time series systematics simultaneously with the injected transit, we can obtain more realistic transit depth uncertainties that take into account noise sources that are currently not modeled by traditional exposure time calculators. We find that sources of systematic noise related to intrapixel sensitivity variations and PSF motions are apparent in the data at the level of a few hundred ppm, but can be effectively detrended using a low-order polynomial with detector position. We recover the injected spectral features of GJ 436 b and TRAPPIST-1 d, and place a 3-sigma upper limit on the detector noise floor of 14 ppm. We find that the noise floor is consistent with <10 ppm at the 1.7-sigma level, which bodes well for future observations of challenging targets with faint atmospheric signatures.

astro-ph.EP

Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms

High-performance computing, together with a neural network model trained from data generated with first-principles methods, has greatly boosted applications of \textit{ab initio} molecular dynamics in terms of spatial and temporal scales on modern supercomputers. Previous state-of-the-art can achieve $1-2$ nanoseconds molecular dynamics simulation per day for 100-million atoms on the entire Summit supercomputer. In this paper, we have significantly reduced the memory footprint and computational time by a comprehensive approach with both algorithmic and system innovations. The neural network model is compressed by model tabulation, kernel fusion, and redundancy removal. Then optimizations such as acceleration of customized kernel, tabulation of activation function, MPI+OpenMP parallelization are implemented on GPU and ARM architectures. Testing results of the copper system show that the optimized code can scale up to the entire machine of both Fugaku and Summit, and the corresponding system size can be extended by a factor of $134$ to an unprecedented $17$ billion atoms. The strong scaling of a $13.5$-million atom copper system shows that the time-to-solution can be 7 times faster, reaching $11.2$ nanoseconds per day. This work opens the door for unprecedentedly large-scale molecular dynamics simulations based on {\it ab initio} accuracy and can be potentially utilized in studying more realistic applications such as mechanical properties of metals, semiconductor devices, batteries, etc. The optimization techniques detailed in this paper also provide insight for relevant high-performance computing applications.

cs.DC