Related papers: The Tian Pseudo-Atom Method
A novel template matching algorithm that can incorporate the concept of deformable parts, is presented in this paper. Unlike the deformable part model (DPM) employed in object recognition, the proposed template-matching approach called…
High-through computational thermodynamic approaches are becoming an increasingly popular tool to uncover novel compounds. However, traditional methods tend to be limited to stability predictions of stoichiometric phases at absolute zero.…
We propose a new method for molecular dynamics and Monte Carlo simulations, which is referred to as the replica-permutation method (RPM), to realize more efficient sampling than the replica-exchange method (REM).In RPM not only exchanges…
A comparative study of fracture in Al is carried out by using quantum mechanical and empirical atomistic description of atomic interaction at crack tip. The former is accomplished with the density functional theory (DFT) based…
In this paper, we propose a new non-convex algorithm for solving the phase retrieval problem, i.e., the reconstruction of a signal $ \vx\in\H^n $ ($\H=\R$ or $\C$) from phaseless samples $ b_j=\abs{\langle \va_j, \vx\rangle } $, $…
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…
This paper introduces the Asymptotic-Preserving Random Feature Method (APRFM) for the efficient resolution of multiscale radiative transfer equations. The APRFM effectively addresses the challenges posed by stiffness and multiscale…
Quantum Process Tomography (QPT) is a powerful tool to characterize quantum operations, but it requires considerable resources making it impractical for more than 2-qubit systems. This work proposes an alternative approach that requires…
Discovery of material properties at extremes, which are essential for high energy density physics development, requires the most advanced experimental facilities, theories, and computations. Nowadays it is possible to model properties of…
In this article, we have theoretically studied the time averaged adiabatic potential (TAAP) scheme for realizing different atom trapping geometries. It is shown that by varying time orbiting potential (TOP) fields and radio frequency (rf)…
In numerical simulations of many charged systems at the micro/nano scale, a common theme is the repeated solution of the Poisson-Boltzmann equation. This task proves challenging, if not entirely infeasible, largely due to the nonlinearity…
In neutral atom quantum computers, readout and preparation of the atomic qubits are usually based on fluorescence imaging and subsequent analysis of the acquired image. For each atom site, the brightness or some comparable metric is…
In this paper, we construct and analyze an energy stable scheme by combining the latest developed scalar auxiliary variable (SAV) approach and linear finite element method (FEM) for phase field crystal (PFC) model, and show rigorously that…
The problem of direction of arrival (DOA) estimation has been studied for decades as an essential technology in enabling radar, wireless communications, and array signal processing related applications. In this paper, the DOA estimation…
On the occasion of its 25th anniversary, we revise Chen's derivative rule for electron tunneling [C.J. Chen, Phys. Rev. B 42, 8841 (1990)] for the purpose of computationally efficient simulations of scanning tunneling microscopy (STM) based…
In this article, we focus on two toy models : the Curie-Weiss model and the system of $N$ particles in linear interactions in a double well confining potential. Both models, which have been extensively studied, describe a large system of…
Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…
The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…
Building on top of our recent work [arXiv:2502.08511], we introduce a new strategy to solve the problem of detecting atoms in high-resolution images of microtrap arrays. By alternating estimation and detection steps, we get rid of the need…
The projector augmented wave (PAW) method of Bl\"ochl linearly maps smooth pseudo wavefunctions to the highly oscillatory all-electron DFT orbitals. Compared to norm-conserving pseudopotentials (NCPP), PAW has the advantage of lower kinetic…