arXiv subjects

Shulin Bai

Publications and source records attributed to Shulin Bai.

6 recordsLinked to original sources

arXiv2026

Predicting energy and structural response to force correction in molecular dynamics

We predict how force correction changes energy exchange and structural statistics by measuring leading response coefficients on shared reference trajectories. Residual power and the displacement virial distinguish the transfer of energy from the change in restoring forces, including intermittent reference updates. Independent simulations then test the predicted kinetic and configurational shifts. A matched-timetable experiment shows that reference timing affects heating through its coupling to the evolving state. In an anharmonic chain, the displacement virial predicts a structural shift missed by a power-only description. Local force constants in silicon predict a complementary directional tradeoff: scalar calibration repairs optical motion while degrading an already accurate low-frequency direction. Full nonlinear trajectories confirm this tradeoff and distinguish the benefits of static curvature correction and repeated reference impulses. Independent finite-temperature integrals in orthorhombic tin selenide (SnSe) support the configurational-response direction predicted from separate reference calculations. These results provide a physical basis for choosing how reference information enters molecular dynamics. The framework assesses force correction through its effect on atomic motion and statistical observables, beyond the accuracy of individual force evaluations.

cond-mat.mtrl-sci↗

arXiv2026

IDMate: Finite-temperature error bounds for window-resolved self-consistent-field screening

We formulate a finite-temperature residual test in IDMate that bounds window-resolved electronic errors without a spectral-gap assumption. For a fixed Hamiltonian and exact electron number, strong convexity of the matrix Fermi entropy bounds the density-matrix distance and free-energy error within a selected window. The bound remains finite at spectral crossings and extends to weighted k points with a shared chemical potential. We also derive a distance correction for particle-number mismatch. Across $3{,}586$ stress trials in $70$ seeded perturbation ladders, $1{,}942$ proposals satisfy the screen with no observed violation of the $0.05$ window-distance criterion plus its numerical allowance. This criterion differs from the uncorrected exact-trace bound, which six of ten historical in-loop candidates exceed at the numerical-error scale. An accept-or-recover loop replaces ten reference-map evaluations while meeting terminal comparison criteria in three configurations that include oracle-subspace controls. Additional candidates built only from preceding-iteration orbitals yield two acceptances and one abstention. The silicon candidate has a window distance of $1.891\times10^{-13}$ but a normalized real-space density error of $3.754\%$. Analytic examples separate errors from complement occupations and interblock coupling. Window-level accuracy therefore does not imply full-state accuracy; the screen tests compressed proposal quality, independently of nonlinear SCF convergence or net acceleration.

cond-mat.mtrl-sci↗

arXiv2026

The energetics of force errors in machine-learned molecular dynamics

The energetic effect of a force error depends on atomic motion. We establish a directional residual-work coefficient combining directional curvature mismatch with the spatial distribution of the residual response. For conservative potentials force-matched at an anchor, it determines the leading signed work at the first crossing of a small force-error budget. At a 474-atom lithium-electrolyte interface, predictions fixed before future reference evaluations differ from measurements by less than 4.6% of predicted work across 24 prescribed endpoints. Changing only the initial velocity direction at fixed structure and initial total kinetic energy reverses the force-work ranking. At the same admitted time of 0.25 fs, one direction gives an 11.6% larger maximum force residual but 36.1% less work. The reversal recurs at a second structure. The framework connects force tolerances to reference-energy transfer, providing a physical basis for potential assessment and adaptive reference allocation.

cond-mat.mtrl-sci↗

arXiv2026

Exact branch-transfer criterion for common-mode Thomson heat cancellation in thermoelectric couples

Thermoelectric p- and n-type legs are commonly paired by matching their Seebeck magnitudes, although a cooler responds to heat transported through its complete electrical and thermal network. We decompose the leg coefficients into differential thermopower $α=S_p-S_n$ and common thermopower $M=(S_p+S_n)/2$. In a connected steady-state scalar thermoelectric network, a temperature-independent co-shift applied to every electrically active segment is an exact terminal null. A temperature-dependent perturbation of the legs relative to fixed leads is instead physical. At fixed current and shared isothermal endpoints, its first-order cold-port response is the action of $Γ_m=T\,dm/dT$ on the difference between the p- and n-branch oriented collection measures. We prove that every continuous $Γ_m$ cancels if and only if these measures are equal. In the constant-property, linear-common-mode limit, matching $R_i/K_i^{\rm leg}$ is sufficient and does not require identical legs. One- and two-dimensional calculations confirm the analytic reductions within their stated domains. For split thermal pads, the analysis gives the exact array law $ΔQ_{c,Σ}=\sum_j C_jI_jΔT_{c,j}$ and, for series elements with isothermal hot pairs, $IΔV_Σ=-ΔQ_{c,Σ}$. A representative seven-pair model gives corresponding increments of 7.87 mW and $-2.80$ mV. Branch transfer and endpoint topology therefore provide distinct material-pairing and device-test criteria for common-mode Thomson heat.

cond-mat.mtrl-sci↗

arXiv2026

Broadband phonon-velocity suppression and a finite anisotropic crossover in twisted bilayer SnSe

Moiré superlattices reshape lattice dynamics without altering chemical composition, yet how crystal anisotropy modifies this control remains unclear. We combine density-functional-theory (DFT)-calibrated lattice-dynamical calculations with angle-matched untwisted controls to study puckered bilayer SnSe across seven commensurate twist angles ($3.18^\circ$--$8.77^\circ$). At 300 K, twisting suppresses the band-path heat-capacity-weighted mean-square group velocity to 2.6--8.4\% of the control values; the suppression spans a broad frequency range rather than a few soft branches. The velocity response crosses over between $4.78^\circ$ and $3.82^\circ$ into a regime where the relaxed stacking textures and frequency-resolved velocity profiles become self-similar, with the normalized mean-square velocity ratio spanning only 11.1\% of its mean across the three smallest angles---a finite anisotropic crossover, not a singular-angle condition. Direct DFT--MACE force-constant agreement ($r=0.996$), uniform $4\times4\times1$ stability scans, and acoustic-sum-rule and path-density tests support the trend. The equilibrium trend is defined by six structures after excluding one relaxation-sensitive case. These results extend phonon twistronics to low-symmetry layered materials and identify crystal anisotropy as a key determinant of finite-angle phonon crossover behavior.

cond-mat.mtrl-sci↗

arXiv2021

A triple-mode mid-infrared modulator for all-surface radiative thermal management

Thermal management is ubiquitous in the modern world and indispensable for a sustainable future. Radiative heat management provides unique advantages because the heat transfer can be controlled by the surface. However, different surface emissivities require different tuning strategies. Here, we demonstrate a triple-mode mid-infrared modulator that can switch between passive heating and cooling suitable for all types of object surface emissivities. The device is composed of a surface-textured infrared-semi-transparent elastomer coated with a metallic back reflector, which is biaxially strained to sequentially achieve three fundamental modes: emission, reflection, and transmission. By analyzing and optimizing the coupling between optical and mechanical properties, we achieve a performance of emittance contrast = 0.58, transmittance contrast = 0.49, and reflectance contrast = 0.39. The device can provide a new design paradigm of radiation heat regulation to develop the next generation wearable devices, robotics, and camouflage technology.

physics.app-ph↗