相关论文: Projected Commutator DIIS Method for Accelerating …

Microwave inverse scattering imaging (MISI) is a crucial computational technique in microwave nondestructive evaluation and near-field microwave sensing systems. However, quantitative reconstruction of high-contrast targets remains a…

A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…

Ion transport, often described by the Poisson--Nernst--Planck (PNP) equations, is ubiquitous in electrochemical devices and many biological processes of significance. In this work, we develop conservative, positivity-preserving, energy…

In recent years, quantum Ising machines have drawn a lot of attention, but due to physical implementation constraints, it has been difficult to achieve dense coupling, such as full coupling with sufficient spins to handle practical…

We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer states and D$_1$-D$_0$ crossings for systems with odd…

We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…

The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…

In this paper, we consider an intelligent reflecting surface (IRS)-aided single-user system where an IRS with discrete phase shifts is deployed to assist the uplink communication. A practical transmission protocol is proposed to execute…

Ultra low radiation dose in X-ray Computed Tomography (CT) is an important clinical objective in order to minimize the risk of carcinogenesis. Compressed Sensing (CS) enables significant reductions in radiation dose to be achieved by…

Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used…

Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…

The sensitivity of computed DFT (Density Functional Theory) molecular properties (including energetics, geometries, vibrational frequencies, and infrared intensities) to the radial and angular numerical integration grid meshes, as well as…

Compressed Sensing Magnetic Resonance Imaging (CS-MRI) significantly accelerates MR data acquisition at a sampling rate much lower than the Nyquist criterion. A major challenge for CS-MRI lies in solving the severely ill-posed inverse…

We generalize the interpolative separable density fitting (ISDF) method, used for compressing the four-index electron repulsion integral (ERI) tensor, to incorporate adaptive real space grids for potentially highly localized single-particle…

Decoder-only Transformer models such as GPT have demonstrated exceptional performance in text generation, by autoregressively predicting the next token. However, the efficacy of running GPT on current hardware systems is bounded by low…

Parallel simulation and control of large-scale robotic systems often rely on partitioned time stepping, yet finite-iteration coupling can inject spurious energy by violating power consistency--even when each subsystem is passive. This…

Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each…

We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between $n$ molecular fragments (where $n$ can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider…

We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…

This paper proposes a computationally efficient algorithm for distributed fusion in a sensor network in which multi-Bernoulli (MB) filters are locally running in every sensor node for multi-target tracking. The generalized Covariance…