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Wu Li

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Published work

10 published item(s)

preprint2026arXiv

Team-Based Self-Play With Dual Adaptive Weighting for Fine-Tuning LLMs

While recent self-training approaches have reduced reliance on human-labeled data for aligning LLMs, they still face critical limitations: (i) sensitivity to synthetic data quality, leading to instability and bias amplification in iterative training; (ii) ineffective optimization due to a diminishing gap between positive and negative responses over successive training iterations. In this paper, we propose Team-based self-Play with dual Adaptive Weighting (TPAW), a novel self-play algorithm designed to improve alignment in a fully self-supervised setting. TPAW adopts a team-based framework in which the current policy model both collaborates with and competes against historical checkpoints, promoting more stable and efficient optimization. To further enhance learning, we design two adaptive weighting mechanisms: (i) a response reweighting scheme that adjusts the importance of target responses, and (ii) a player weighting strategy that dynamically modulates each team member's contribution during training. Initialized from a SFT model, TPAW iteratively refines alignment without requiring additional human supervision. Experimental results demonstrate that TPAW consistently outperforms existing baselines across various base models and LLM benchmarks. Our code is publicly available at https://github.com/lab-klc/TPAW.

preprint2021arXiv

Raman Linewidth Contributions from Four-Phonon and Electron-Phonon Interactions in Graphene

The Raman peak position and linewidth provide insight into phonon anharmonicity and electron-phonon interactions (EPI) in materials. For monolayer graphene, prior first-principles calculations have yielded decreasing linewidth with increasing temperature, which is opposite to measurement results. Here, we explicitly consider four-phonon anharmonicity, phonon renormalization, and electron-phonon coupling, and find all to be important to successfully explain both the $G$ peak frequency shift and linewidths in our suspended graphene sample at a wide temperature range. Four-phonon scattering contributes a prominent linewidth that increases with temperature, while temperature dependence from EPI is found to be reversed above a doping threshold ($\hbarω_G/2$, with $ω_G$ being the frequency of the $G$ phonon).

preprint2016arXiv

Intrinsic ultralow lattice thermal conductivity of the unfilled skutterudite FeSb$_3$

It has been generally accepted that unfilled skutterudites process high lattice thermal conductivity ($κ_{l}$) that can be efficiently reduced upon filling. Here by using first principles Boltzmann-Peierls transport calculations, we find pure skutterudite of FeSb$_3$ with no filler in fact has an intrinsic ultralow $κ_{l}$ smaller than that of CoSb$_3$ by one order of magnitude. The value is even smaller than those of most of the fully filled skutterudites. This finding means that with FeSb$_3$ as a reference, filling does not necessarily lower $κ_{l}$. The ultralow $κ_{l}$ of FeSb$_3$ is a consequence of much softened optical phonon branches associated with the weakly bonded Sb$_4$ rings. They overlap more with heat-carrying acoustic phonons and significantly increase the phase space for three-phonon anharmonic scattering processes. This provides an alternative non-filling related mechanism for lowering the $κ_{l}$ of skutterudites.

preprint2015arXiv

Probing the Flat Band of Optically-Trapped Spin-Orbital Coupled Bose Gases Using Bragg Spectroscopy

Motivated by the recent efforts in creating the flat band in ultracold atomic systems, we investigate how to probe the flat band in an optically-trapped spin-orbital coupled Bose-Einstein condensate using Bragg spectroscopy. We have found that the excitation spectrum and the dynamic structure factor of the condensate alter dramatically, when the band structure exhibits various level of flatness. In particular, when the band exhibits perfect flatness around the band minima corresponding to a near infinite effective mass, a quadratic dispersion emerges in the low-energy excitation spectrum; in sharp contrast, for the opposite case when an ordinary band is present, the familiar linear dispersion arises. Such linear-to-quadratic crossover in the energy spectrum presents a striking manifestation of the transition of an ordinary band into a flat band, thereby allows the direct probe of the flat band by using Bragg spectroscopy.

preprint2014arXiv

Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling

The lattice thermal conductivity (κω) is a key property for many potential applications of compounds. Discovery of materials with very low or high κω remains an experimental challenge due to high costs and time-consuming synthesis procedures. High-throughput computational pre-screening is a valuable approach for significantly reducing the set of candidate compounds. In this article, we introduce efficient methods for reliably estimating the bulk κω for a large number of compounds. The algorithms are based on a combination of machine-learning algorithms, physical insights, and automatic ab-initio calculations. We scanned approximately 79,000 half-Heusler entries in the AFLOWLIB.org database. Among the 450 mechanically stable ordered semiconductors identified, we find that κω spans more than two orders of magnitude- a much larger range than that previously thought. κω is lowest for compounds whose elements in equivalent positions have large atomic radii. We then perform a thorough screening of thermodynamical stability that allows to reduce the list to 77 systems. We can then provide a quantitative estimate of κω for this selected range of systems. Three semiconductors having κω < 5 W /(m K) are proposed for further experimental study.

preprint2014arXiv

Probing Sound Speed of an Optically-Trapped Bose Gas with Periodically Modulated Interactions by Bragg Spectroscopy

A Bose-Einstein condensate (BEC) with periodically modulated interactions (PMI) has emerged as a novel kind of periodic superfluid, which has been recently experimentally created using optical Feshbach resonance. In this paper, we are motivated to investigate the superfluidity of a BEC with PMI trapped in an optical lattice (OL). In particular, we explore the effects of PMI on the sound speed and the dynamical structure factor of the model system. Our numerical results, combined with the analytical results in both the weak-potential limit and the tight-binding limit, have shown that the PMI can strongly modify the sound speed of a BEC. Moreover, we have shown that the effects of PMI on sound speed can be experimentally probed via the dynamic structure factor, where the excitation strength toward the first Bogoliubov band exhibits marked difference from the non- PMI one. Our predictions of the effects of PMI on the sound speed can be tested using the Bragg spectroscopy.

preprint2014arXiv

Unusual behavior of sound velocity of a Bose gas in an optical superlattice at quasi-one-dimension

A Bose gas trapped in a one-dimensional optical superlattice has emerged as a novel superfluid characterized by tunable lattice topologies and tailored band structures. In this work, we focus on the propagation of sound in such a novel system and have found new features on sound velocity, which arises from the interplay between the two lattices with different periodicity and is not present in the case of a condensate in a monochromatic optical lattice. Particularly, this is the first time that the sound velocity is found to first increase and then decrease as the superlattice strength increases even at one dimension. Such unusual behavior can be analytically understood in terms of the competition between the decreasing compressibility and the increasing effective mass due to the increasing superlattice strength. This result suggests a new route to engineer the sound velocity by manipulating the superlattice's parameters. All the calculations based on the mean-field theory are justified by checking the exponent $γ$ of the off-diagonal one-body density matrix that is much smaller than 1. Finally, the conditions for possible experimental realization of our scenario are also discussed.

preprint2013arXiv

Compositionally-modulated Si1-xGex multilayers with cross-plane thermal conductivity below the thin-film alloy limit

We describe epitaxial Ge/Si multilayers with cross-plane thermal conductivities which can be systematically reduced to exceptionally low values, as compared both with bulk and thin-film SiGe alloys of the same average concentration, by simply changing the thicknesses of the constituent layers. Ab initio calculations reveal that partial interdiffusion of Ge into the Si spacers, which naturally results from Ge segregation during growth, plays a determinant role, lowering the thermal conductivity below what could be achieved without interdiffusion (perfect superlattice), or with total interdiffusion (alloy limit). This phenomenon is similar to the one previously observed in alloys with embedded nanoparticles, and it stresses the importance of combining alloy and nanosized scatterers simultaneously to minimize thermal conductivity. Our calculations thus suggest that superlattices with sharp interfaces, which are commonly sought but difficult to realize, are worse than compositionally-modulated Si1-xGex multilayers in the search for materials with ultralow thermal conductivities.

preprint2010arXiv

Efficient linear scaling method for computing the thermal conductivity of disordered materials

An efficient order$-N$ real-space Kubo approach is developed for the calculation of the thermal conductivity of complex disordered materials. The method, which is based on the Chebyshev polynomial expansion of the time evolution operator and the Lanczos tridiagonalization scheme, efficiently treats the propagation of phonon wave-packets in real-space and the phonon diffusion coefficients. The mean free paths and the thermal conductance can be determined from the diffusion coefficients. These quantities can be extracted simultaneously for all frequencies, which is another advantage in comparison with the Green's function based approaches. Additionally, multiple scattering phenomena can be followed through the time dependence of the diffusion coefficient deep into the diffusive regime, and the onset of weak or strong phonon localization could possibly be revealed at low temperatures for thermal insulators. The accuracy of our computational scheme is demonstrated by comparing the calculated phonon mean free paths in isotope-disordered carbon nanotubes with Landauer simulations and analytical results. Then, the upscalibility of the method is illustrated by exploring the phonon mean free paths and the thermal conductance features of edge disordered graphene nanoribbons having widths of $\sim$20 nanometers and lengths as long as a micrometer, which are beyond the reach of other numerical techniques. It is shown that, the phonon mean free paths of armchair nanoribbons are smaller than those of zigzag nanoribbons for the frequency range which dominate the thermal conductance at low temperatures. This computational strategy is applicable to higher dimensional systems, as well as to a wide range of materials.

preprint2010arXiv

Phonon transport in large scale carbon-based disordered materials: Implementation of an efficient order-N and real-space Kubo methodology

We have developed an efficient order-N real-space Kubo approach for the calculation of the phonon conductivity which outperforms state-of-the-art alternative implementations based on the Green's function formalism. The method treats efficiently the time-dependent propagation of phonon wave packets in real space, and this dynamics is related to the calculation of the thermal conductance. Without loss of generality, we validate the accuracy of the method by comparing the calculated phonon mean free paths in disordered carbon nanotubes (isotope impurities) with other approaches, and further illustrate its upscalability by exploring the thermal conductance features in large width edge-disordered graphene nanoribbons (up to ~20 nm), which is out of the reach of more conventional techniques. We show that edge-disorder is the most important scattering mechanism for phonons in graphene nanoribbons with realistic sizes and thermal conductance can be reduced by a factor of ~10.