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Suppressed three-phonon scattering processes have been considered to be the direct cause of materials exhibiting significant higher-order four-phonon interactions. However, after calculating the phonon-phonon interactions of 128 Half-Heusler materials by high-throughput, we find that the acoustic phonon bandwidth dominates the three-phonon and four-phonon scattering channels and keeps them roughly in a co-increasing or decreasing behavior. The $aao$ and $aaa$ three-phonon scattering channels in Half-Heusler materials are weakly affected by the acoustic-optical gap and acoustic bunched features respectively only when acoustic phonon bandwidths are close. Finally, we found that Half-Heusler materials with smaller acoustic bandwidths tend to have a more pronounced four-phonon effect, although three-phonon scattering may not be significantly suppressed at this time.

Dopants play an important role in improving electrical and thermal transport. In the traditional perspective, a dopant suppresses lattice thermal conductivity kL by adding point defect (PD) scattering term to the phonon relaxation time, which has been adopted for decades. In this study, we propose an innovative perspective to solve the kL of defective systems-the holistic approach, i.e., treating dopant and matrix as a holism. This approach allows us to handle the influences from defects explicitly by the calculations of defective systems, about their changed phonon dispersion, phonon-phonon and electron-phonon interaction, etc, due to the existence of dopants. The kL reduction between defective MxNb1-xFeSb (M=V, Ti) and NbFeSb is used as an example for the holistic approach, and comparable results with experiments are obtained. It is notable that light elemental dopants also induced the avoided-crossing behavior. It can be further rationalized by a one-dimensional atomic chain model. The mass and force constant imbalance generally generates the avoided-crossing phonons, mathematically in a similar way as the coefficients in traditional PD scattering, but along a different direction in kL reduction. Our work provides another perspective for understanding the mechanism of dopants influence in material's thermal transport.

Enhancing band convergence is an effective way to optimize the thermoelectric (TE) properties of materials. However, the temperature-induced band renormalization is commonly ignored. By employing the recently-developed electron-phonon renormalization (EPR) method, the nature of band renormalization in half-Heusler (HH) compounds TiCoSb and NbFeSb is revealed, and the key factors for temperature-induced conduction band convergence in HH are found out. Using these as the screening criteria, 3 out of 274 HHs (TiRhBi, TiPtSn, NbPtTl) are then stood out from our MatHub-3d database. Taking TiPtSn as the example, it shows the conduction band convergence at mid-high temperature, and further resulting in enhanced Seebeck coefficient S: e.g., at 600 K with electron concentration 10^20 cm^-3, the predicted S with and without renormalized band is 352.83 uV/K and 289.52 uV/K, respectively. Herein, the former is closer to our measurement value of 338.79 uV/K. Besides, the effective masses obtained from calculation and experiment are both enlarged with temperature, indicating the existence of band convergence. Our work demonstrates for the first time the significance of adding the temperature effect on electronic structure in the design of potential high-performance TE materials.

Approximate model counting is the task of approximating the number of solutions to an input Boolean formula. The state-of-the-art approximate model counter for formulas in conjunctive normal form (CNF), ApproxMC, provides a scalable means of obtaining model counts with probably approximately correct (PAC)-style guarantees. Nevertheless, the validity of ApproxMC's approximation relies on a careful theoretical analysis of its randomized algorithm and the correctness of its highly optimized implementation, especially the latter's stateful interactions with an incremental CNF satisfiability solver capable of natively handling parity (XOR) constraints. We present the first certification framework for approximate model counting with formally verified guarantees on the quality of its output approximation. Our approach combines: (i) a static, once-off, formal proof of the algorithm's PAC guarantee in the Isabelle/HOL proof assistant; and (ii) dynamic, per-run, verification of ApproxMC's calls to an external CNF-XOR solver using proof certificates. We detail our general approach to establish a rigorous connection between these two parts of the verification, including our blueprint for turning the formalized, randomized algorithm into a verified proof checker, and our design of proof certificates for both ApproxMC and its internal CNF-XOR solving steps. Experimentally, we show that certificate generation adds little overhead to an approximate counter implementation, and that our certificate checker is able to fully certify $84.7\%$ of instances with generated certificates when given the same time and memory limits as the counter., Comment: The extended version, including the appendix, of the paper to be published in CAV24. The associated artifact is available at https://doi.org/10.5281/zenodo.10948839

The complex interplay of spin frustration and quantum fluctuations in low-dimensional quantum materials leads to a variety of intriguing phenomena. This research focuses on a detailed analysis of the magnetic behavior exhibited by NdZnPO, a bilayer spin-1/2 triangular lattice antiferromagnet. The investigation employs magnetization, specific heat, and powder neutron scattering measurements. At zero field, a long-range magnetic order is observed at $T_{\rm N}=1.64~\rm K$. Powder neutron diffraction experiments show the Ising-like magnetic moments along the $c$-axis, revealing a stripe-like magnetic structure with three equivalent magnetic propagation vectors. Application of a magnetic field along the $c$-axis suppresses the antiferromagnetic order, leading to a fully polarized ferromagnetic state above $B_{\rm c}=4.5~\rm T$. This transition is accompanied by notable enhancements in the nuclear Schottky contribution. Moreover, the absence of spin frustration and expected field-induced plateau-like phases are remarkable observations. Detailed calculations of magnetic dipolar interactions revealed complex couplings reminiscent of a honeycomb lattice, suggesting the potential emergence of Kitaev-like physics within this system. This comprehensive study of the magnetic properties of NdZnPO highlights unresolved intricacies, underscoring the imperative for further exploration to unveil the underlying governing mechanisms., Comment: 11 pages, 6 figures

This paper presents a novel framework to realize proprioception and closed-loop control for soft manipulators. Deformations with large elongation and large bending can be precisely predicted using geometry-based sensor signals obtained from the inductive springs and the inertial measurement units (IMUs) with the help of machine learning techniques. Multiple geometric signals are fused into robust pose estimations, and a data-efficient training process is achieved after applying the strategy of sim-to-real transfer. As a result, we can achieve proprioception that is robust to the variation of external loading and has an average error of 0.7% across the workspace on a pneumatic-driven soft manipulator. The realized proprioception on soft manipulator is then contributed to building a sensor-space based algorithm for closed-loop control. A gradient descent solver is developed to drive the end-effector to achieve the required poses by iteratively computing a sequence of reference sensor signals. A conventional controller is employed in the inner loop of our algorithm to update actuators (i.e., the pressures in chambers) for approaching a reference signal in the sensor-space. The systematic function of closed-loop control has been demonstrated in tasks like path following and pick-and-place under different external loads.

Tracking 3D objects is an important task in autonomous driving. Classical Kalman Filtering based methods are still the most popular solutions. However, these methods require handcrafted designs in motion modeling and can not benefit from the growing data amounts. In this paper, Box Only Transformer Tracker (BOTT) is proposed to learn to link 3D boxes of the same object from the different frames, by taking all the 3D boxes in a time window as input. Specifically, transformer self-attention is applied to exchange information between all the boxes to learn global-informative box embeddings. The similarity between these learned embeddings can be used to link the boxes of the same object. BOTT can be used for both online and offline tracking modes seamlessly. Its simplicity enables us to significantly reduce engineering efforts required by traditional Kalman Filtering based methods. Experiments show BOTT achieves competitive performance on two largest 3D MOT benchmarks: 69.9 and 66.7 AMOTA on nuScenes validation and test splits, respectively, 56.45 and 59.57 MOTA L2 on Waymo Open Dataset validation and test splits, respectively. This work suggests that tracking 3D objects by learning features directly from 3D boxes using transformers is a simple yet effective way.

Interactions of collective excitations often lead to rich emergent phenomena in many-particle quantum systems. In ordered magnets, the elementary excitations are spin waves (magnons), which obey Bose-Einstein statistics. Similar to the Cooper pairs in superconductors, magnons can be paired into bound states under attractive interactions. Even more interestingly, the Zeeman coupling to a magnetic field acts as a chemical potential that can tune the particle density through a quantum critical point (QCP), beyond which a ``hidden order'' is predicted to exist. However, experimental confirmation of this QCP and the associated new state of matter remain elusive. Here we report direct observation of the Bose-Einstein condensation (BEC) of the two-magnon bound state in Na$_2$BaNi(PO$_4$)$_2$. Comprehensive thermodynamic measurements confirmed the existence of a two-dimensional BEC-QCP at the saturation field. Inelastic neutron scattering experiments were performed to accurately establish the magnetic exchange model. An exact solution of the model found stable 2-magnon bound states that were further confirmed by an electron spin resonance (ESR) experiment, demonstrating that the QCP is due to the pair condensation and the phase below saturation field is the long-sought-after spin nematic (SN) phase., Comment: 53 pages, 28 figures

The past three decades have witnessed notable success in designing efficient SAT solvers, with modern solvers capable of solving industrial benchmarks containing millions of variables in just a few seconds. The success of modern SAT solvers owes to the widely-used CDCL algorithm, which lacks comprehensive theoretical investigation. Furthermore, it has been observed that CDCL solvers still struggle to deal with specific classes of benchmarks comprising only hundreds of variables, which contrasts with their widespread use in real-world applications. Consequently, there is an urgent need to uncover the inner workings of these seemingly weak yet powerful black boxes. In this paper, we present a first step towards this goal by introducing an approach called CausalSAT, which employs causal reasoning to gain insights into the functioning of modern SAT solvers. CausalSAT initially generates observational data from the execution of SAT solvers and learns a structured graph representing the causal relationships between the components of a SAT solver. Subsequently, given a query such as whether a clause with low literals blocks distance (LBD) has a higher clause utility, CausalSAT calculates the causal effect of LBD on clause utility and provides an answer to the question. We use CausalSAT to quantitatively verify hypotheses previously regarded as "rules of thumb" or empirical findings such as the query above. Moreover, CausalSAT can address previously unexplored questions, like which branching heuristic leads to greater clause utility in order to study the relationship between branching and clause management. Experimental evaluations using practical benchmarks demonstrate that CausalSAT effectively fits the data, verifies four "rules of thumb", and provides answers to three questions closely related to implementing modern solvers., Comment: 17 pages, 3 figures, to be published in SAT23

The problem of model counting, also known as #SAT, is to compute the number of models or satisfying assignments of a given Boolean formula $F$. Model counting is a fundamental problem in computer science with a wide range of applications. In recent years, there has been a growing interest in using hashing-based techniques for approximate model counting that provide $(\varepsilon, \delta)$-guarantees: i.e., the count returned is within a $(1+\varepsilon)$-factor of the exact count with confidence at least $1-\delta$. While hashing-based techniques attain reasonable scalability for large enough values of $\delta$, their scalability is severely impacted for smaller values of $\delta$, thereby preventing their adoption in application domains that require estimates with high confidence. The primary contribution of this paper is to address the Achilles heel of hashing-based techniques: we propose a novel approach based on rounding that allows us to achieve a significant reduction in runtime for smaller values of $\delta$. The resulting counter, called RoundMC, achieves a substantial runtime performance improvement over the current state-of-the-art counter, ApproxMC. In particular, our extensive evaluation over a benchmark suite consisting of 1890 instances shows that RoundMC solves 204 more instances than ApproxMC, and achieves a $4\times$ speedup over ApproxMC., Comment: 18 pages, 3 figures, to be published in CAV23

Aliovalent doping has been adopted to optimize the electrical properties of semiconductors, while its impact on the phonon structure and propagation is seldom paid proper attention to. This work reveals that aliovalent doping can be much more effective in reducing the lattice thermal conductivity of thermoelectric semiconductors than the commonly employed isoelectronic alloying strategy. As demonstrated in the heavy-band NbFeSb system, a large reduction of 65% in the lattice thermal conductivity is achieved through only 10% aliovalent Hf-doping, compared to the 4 times higher isoelectronic Ta-alloying. It is elucidated that aliovalent doping introduces free charge carriers and enhances the screening, leading to the giant softening and deceleration of optical phonons. Moreover, the heavy dopant can induce the avoided-crossing of acoustic and optical phonon branches, further decelerating the acoustic phonons. These results highlight the significant role of aliovalent dopants in regulating the phonon structure and suppressing the phonon propagation of semiconductors.

The rare-earth perovskite TbScO$_3$ has been widely used as a substrate for the growth of epitaxial ferroelectric and multiferroic thin films, while its detailed low-temperature magnetic properties were rarely reported. In this paper, we performed detailed magnetization, specific heat and single crystal neutron scattering measurements, along with the crystalline electric field calculations to study the low-temperature magnetic properties of TbScO$_3$. All our results suggest the magnetic Tb$^{3+}$ has an Ising-like pseudo-doublet ground state at low temperatures. Due to the constrain of local point symmetry, these Tb$^{3+}$ Ising moments are confined in the $ab$ plane with a tilt angle of $\varphi = \pm48^{\mathrm{o}}$ to the $a$ axis. In zero field, the system undergoes an antiferromagnetic phase transition at $T_{\mathrm{N}}=2.53$ K, and forms a $G_xA_y$ noncollinear magnetic structure below $T_{\mathrm{N}}$. We find the dipole-dipole interactions play an important role to determine the magnetic ground state, which are also responsible for the quasi-one-dimensional magnetism in TbScO$_3$. The significant anisotropic diffuse scatterings further confirm the quasi-one-dimensional magnetism along the $c$ axis. The magnetic phase diagram with the field along the easy $b$ axis is well established. In addition to the $G_xA_y$ antiferromagnetic state, there is an exotic field-induced phase emerged near the critical field $B_{\mathrm{c}}\simeq0.7$ T, where three-dimensional magnetic order is suppressed but strong one-dimensional correlations may still exist., Comment: 10 pages, 5 figures

In the process of finding high-performance organic semiconductors (OSCs), it is of paramount importance in material development to identify important functional units that play key roles in material performance and subsequently establish substructure-property relationships. Herein, we describe a polymer-unit fingerprint (PUFp) generation framework. Machine learning (ML) models can be used to determine structure-mobility relationships by using PUFp information as structural input with 678 pieces of collected OSC data. A polymer-unit library consisting of 445 units is constructed, and the key polymer units for the mobility of OSCs are identified. By investigating the combinations of polymer units with mobility performance, a scheme for designing polymer OSC materials by combining ML approaches and PUFp information is proposed to not only passively predict OSC mobility but also actively provide structural guidance for new high-mobility OSC material design. The proposed scheme demonstrates the ability to screen new materials through pre-evaluation and classification ML steps and is an alternative methodology for applying ML in new high-mobility OSC discovery., Comment: 42 pages, 13 figures

The past decade has witnessed a surge of interest in practical techniques for projected model counting. Despite significant advancements, however, performance scaling remains the Achilles' heel of this field. A key idea used in modern counters is to count models projected on an \emph{independent support} that is often a small subset of the projection set, i.e. original set of variables on which we wanted to project. While this idea has been effective in scaling performance, the question of whether it can benefit to count models projected on variables beyond the projection set, has not been explored. In this paper, we study this question and show that contrary to intuition, it can be beneficial to project on variables beyond the projection set. In applications such as verification of binarized neural networks, quantification of information flow, reliability of power grids etc., a good upper bound of the projected model count often suffices. We show that in several such cases, we can identify a set of variables, called upper bound support (UBS), that is not necessarily a subset of the projection set, and yet counting models projected on UBS guarantees an upper bound of the true projected model count. Theoretically, a UBS can be exponentially smaller than the smallest independent support. Our experiments show that even otherwise, UBS-based projected counting can be more efficient than independent support-based projected counting, while yielding bounds of very high quality. Based on extensive experiments, we find that UBS-based projected counting can solve many problem instances that are beyond the reach of a state-of-the-art independent support-based projected model counter.

Chemical doping is one of the most important strategies for tuning electrical properties of semiconductors, particularly thermoelectric materials. Generally, the main role of chemical doping lies in optimizing the carrier concentration, but there can potentially be other important effects. Here, we show that chemical doping plays multiple roles for both electron and phonon transport properties in half-Heusler thermoelectric materials. With ZrNiSn-based half-Heusler materials as an example, we use high-quality single and polycrystalline crystals, various probes, including electrical transport measurements, inelastic neutron scattering measurement, and first-principles calculations, to investigate the underlying electron-phonon interaction. We find that chemical doping brings strong screening effects to ionized impurities, grain boundary, and polar optical phonon scattering, but has negligible influence on lattice thermal conductivity. Furthermore, it is possible to establish a carrier scattering phase diagram, which can be used to select reasonable strategies for optimization of the thermoelectric performance., Comment: 21 pages, 5 figures