相关论文: Generating and grading 34 Optimized Norm-Conservin…
The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…
We present a valence transition model for electron- and hole-doped cuprates, within which there occurs a discrete jump in ionicity Cu$^{2+} \to$ Cu$^{1+}$ upon doping, at or near optimal doping in the electron-doped compounds and at the…
Weakly supervised video anomaly detection aims to identify abnormal events in videos using only video-level labels. Recently, two-stage self-training methods have achieved significant improvements by self-generating pseudo labels and…
Recently, an adaptive variational algorithm termed Adaptive Derivative-Assembled Pseudo-Trotter ansatz Variational Quantum Eigensolver (ADAPT-VQE) has been proposed by Grimsley et al. (Nat. Commun. 10, 3007) while the number of measurements…
The designer approach has become a new paradigm in accessing novel quantum phases of matter. Moreover, the realization of exotic states such as topological insulators, superconductors and quantum spin liquids often poses challenging or even…
We present an improved method of reconstructing New Physics (NP) masses from invariant mass endpoints. While the traditional method focuses on a single NP decay, our method considers the decays of two or more NP particles ($ABC...$) in a…
We take an additional step towards the optimization of the novel finite-range pseudopotential at constrained Hartree-Fock-Bogolyubov level and implement an optimization procedure within an axial code using harmonic oscillator basis. We…
We revise a method by Kalnins, Kress and Miller (2010) for constructing a canonical form for symmetry operators of arbitrary order for the Schr\"odinger eigenvalue equation $H\Psi \equiv (\Delta_2 +V)\Psi=E\Psi$ on any 2D Riemannian…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
Semi-supervised semantic segmentation methods leverage unlabeled data by pseudo-labeling them. Thus the success of these methods hinges on the reliablility of the pseudo-labels. Existing methods mostly choose high-confidence pixels in an…
A novel approach is proposed to reveal a secret birth of enhanced circumstellar material (CSM) surrounding a collapsing massive star using neutrinos as a unique probe. In this scheme, non-thermal TeV-scale neutrinos produced in ejecta-CSM…
Developing high-performance cathode materials for magnesium-ion batteries (MIBs) remains challenging because Mg$^{2+}$ ions move slowly, and conventional materials exhibit low voltage outputs. In this study, machine learning and…
Machine learning potentials are an important tool for molecular simulation, but their development is held back by a shortage of high quality datasets to train them on. We describe the SPICE dataset, a new quantum chemistry dataset for…
We consider the folding of a self-avoiding homopolymer on a lattice, with saturating hydrogen bond interactions. Our goal is to numerically evaluate the statistical distribution of the topological genus of pseudoknotted configurations. The…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
The existence of right-handed neutrinos, or heavy neutral leptons (HNLs), is strongly motivated by the observation of neutrino masses and mixing. The mass of these new particles could lie below the electroweak scale, making them accessible…
The semiconductor industry faces a computational crisis in extreme ultraviolet (EUV) lithography optimization, where traditional methods consume billions of CPU hours while failing to achieve sub-nanometer precision. We present a…
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…
Altermagnetism generates exchange-type spin splitting without net magnetization and, in its $\it d$-wave form, resembles the angular symmetry of unconventional $\it d$-wave superconductivity. Whether this correspondence bears directly on…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…