相关论文: Projected Commutator DIIS Method for Accelerating …

In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…

Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…

The past few years have witnessed the great success of Diffusion models~(DMs) in generating high-fidelity samples in generative modeling tasks. A major limitation of the DM is its notoriously slow sampling procedure which normally requires…

We introduce Linearly Constrained Diffusion Implicit Models (CDIM), a fast and accurate approach to solving noisy linear inverse problems using diffusion models. Traditional diffusion-based inverse methods rely on numerous projection steps…

The Poisson-Nernst-Planck (PNP) equations are one of the most effective model for describing electrostatic interactions and diffusion processes in ion solution systems, and have been widely used in the numerical simulations of biological…

The self-consistent procedure in electronic structure calculations is revisited using a highly efficient and robust algorithm for solving the non-linear eigenvector problem i.e. H({{\psi}}){\psi} = E{\psi}. This new scheme is derived from a…

Compute-in-memory (CIM) has shown significant potential in efficiently accelerating deep neural networks (DNNs) at the edge, particularly in speeding up quantized models for inference applications. Recently, there has been growing interest…

Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…

We discuss techniques for accelerating the self consistent field (SCF) iteration for solving the Kohn-Sham equations. These techniques are all based on constructing approximations to the inverse of the Jacobian associated with a fixed point…

The Hamiltonian size reduction method or the mode space method applicable to general heterogeneous structures is developed in this work. The effectiveness and accuracy of the method are demonstrated for four example devices of GaSb/InAs…

We provide a rigorous convergence proof demonstrating that the well-known semi-analytical Fourier cosine (COS) formula for the inverse Fourier transform of continuous probability distributions can be extended to discrete probability…

This paper introduces a sparse projection matrix composed of discrete (digital) periodic lines that create a pseudo-random (p.frac) sampling scheme. Our approach enables random Cartesian sampling whilst employing deterministic and…

We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm [Liu…

For single source helical Computed Tomography (CT), both Filtered-Back Projection (FBP) and statistical iterative reconstruction have been investigated. However for dual source CT with flying focal spot (DS-FFS CT), statistical iterative…

The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation…

We present a combination of the recently developed double incremental expansion of potential energy surfaces with the well-established adaptive density-guided approach to grid construction. This unique methodology is based on the use of an…

We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…

Millimeter wave (mmWave) full-duplex (FD) is a promising technique for improving capacity by maximizing the utilization of both time and the rich mmWave frequency resources. Still, it has restrictions due to FD self-interference (SI) and…

Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…

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…