Related papers: Automated selection of the local potential for tra…
The convergence property of a stochastic algorithm for the self-consistent field (SCF) calculations of electron structures is studied. The algorithm is formulated by rewriting the electron charges as a trace/diagonal of a matrix function,…
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…
The purpose of this short contribution is to report on the development of a Spectral Neighbor Analysis Potential (SNAP) for tungsten. We have focused on the characterization of elastic and defect properties of the pure material in order to…
We present the development and applications of a quadratic Spectral Neighbor Analysis Potential (q-SNAP) for ferromagnetic cobalt. Trained on Density Functional Theory calculations using the Perdew-Burke-Ernzerhof (DFT-PBE) functional, this…
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…
Traditional variable selection methods could fail to be sign consistent when irrepresentable conditions are violated. This is especially critical in high-dimensional settings when the number of predictors exceeds the sample size. In this…
Steinke (2025) recently asked the following intriguing open question: Can we solve the differentially private selection problem with nearly-optimal error by only (adaptively) invoking Gaussian mechanism on low-sensitivity queries? We…
Sequential Monte Carlo (SMC) methods, also known as particle filters, are simulation-based recursive algorithms for the approximation of the a posteriori probability measures generated by state-space dynamical models. At any given time $t$,…
This paper proposes self-normalized tests for multistep conditional predictive ability in forecast comparison. By normalizing the sample mean of the transformed loss differential using functionals of its cumulative sum (CUSUM) process,…
In this paper, we consider an approach to the parallelizing of the algorithms realizing the modified probability changigng method with adaptation and partial rollback procedure for constrained pseudo-Boolean optimization problems. Existing…
Spontaneous Parametric Down Conversion (SPDC) holds a pivotal role in quantum physics, facilitating the creation of entangled photon pairs, heralded single photons and squeezed light, critical resources for many applications in quantum…
We present a second-nearest-neighbor Modified Embedded Atom Method (2NN--MEAM) potential for Scandium (Sc) and Aluminum-Scandium (Al--Sc) alloys that unifies cohesive, thermodynamic, and solidification behavior within a single transferable…
The modified local spin density functional and the related local potential for excited states is tested by employing the ionization potential theorem. The functional is constructed by splitting $k$-space. Since its functional derivative…
Conformal prediction provides distribution-free prediction sets with guaranteed marginal coverage. However, in split conformal prediction this guarantee is training-conditional only in expectation: across many calibration draws, the average…
We introduce the two-dimensional Gross-Pitaevskii/nonlinear-Schrodinger (GP/NLS) equation with the self-focusing nonlinearity confined to two identical circles, separated or overlapped. The model can be realized in terms of Bose-Einstein…
Local variable selection aims to test for the effect of covariates on an outcome within specific regions. We outline a challenge that arises in the presence of non-linear effects and model misspecification. Specifically, for common…
Actuating the acoustic resonance modes of a microfluidic device containing suspended particles (e.g., cells) allows for the manipulation of their individual positions. In this work, we investigate how the number of resonance modes $M$…
Flag-style fault-tolerance has become a linchpin in the realization of small fault-tolerant quantum-error correction experiments. The flag protocol's utility hinges on low qubit overhead, which is typically much smaller than in other…
We consider the static potential in theories exhibiting spontaneous symmetry breaking. We use our findings to calculate the static potential of the Standard Model at one-loop order. We do so in both the Wilson loop and scattering amplitude…
We introduce an accurate and efficient method for a class of nonlocal potential evaluations with free boundary condition, including the 3D/2D Coulomb, 2D Poisson and 3D dipolar potentials. Our method is based on a Gaussian-sum approximation…