相关论文: Projected Commutator DIIS Method for Accelerating …

This paper proposes a novel optimization framework for discrete phase shifts of a reconfigurable intelligent surface (RIS) using a coherent Ising machine (CIM). Unlike conventional methods based on iterative convex approximation or…

Electronic structure theory calculations offer an understanding of matter at the quantum level, complementing experimental studies in materials science and chemistry. One of the most widely used methods, density functional theory (DFT),…

This work presents a cost-effective technique for designing robust adaptive beamforming algorithms based on efficient covariance matrix reconstruction with iterative spatial power spectrum (CMR-ISPS). The proposed CMR-ISPS approach…

Orbital optimization procedure is widely called in electronic structure simulation. To efficiently find the orbital optimization solution, we developed a new second order orbital optimization algorithm, co-iteration augmented Hessian (CIAH)…

Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and twisted two-dimensional heterostructures. Achieving chemical…

We present an efficient post-processing method for calculating the electronic structure of nanosystems based on the divide-and-conquer approach to density functional theory (DC-DFT), in which a system is divided into subsystems whose…

Recently, a novel system identification method based on invariant subspace theory is introduced, aiming to address the identification problem of continuous-time (CT) linear time-invariant (LTI) systems by combining time-domain and…

We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…

Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT) calculations. While the actual initial guesses are often…

Radiative transfer (RT) modelling is a necessary tool in the interpretation of observations of the thermal emission of interstellar dust. It is also often part of multi-physics modelling. In this context, the efficiency of radiative…

We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…

Purpose: To introduce a fast and improved direct reconstruction method for multi-shot diffusion weighted (msDW) scans for high-resolution studies. Methods:Multi-shot EPI methods can enable higher spatial resolution for diffusion MRI…

A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…

Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…

The well-known discrete Fourier transform (DFT) can easily be generalized to arbitrary nodes in the spatial domain. The fast procedure for this generalization is referred to as nonequispaced fast Fourier transform (NFFT). Various…

The general synthetic iterative scheme (GSIS) has proven its efficacy in modeling rarefied gas dynamics, where the steady-state solutions are obtained after dozens of iterations of the Boltzmann equation, with minimal numerical dissipation…

We propose a Fast Fourier Transform based Periodic Interpolation Method (FFT-PIM), a flexible and computationally efficient approach for computing the scalar potential given by a superposition sum in a unit cell of an infinitely periodic…

A novel multiscale numerical method is developed to accelerate direct simulation Monte Carlo (DSMC) simulations for polyatomic gases with internal energy. This approach applies the general synthetic iterative scheme to stochastic…

Solving the Kohn-Sham eigenvalue problem constitutes the most computationally expensive part in self-consistent density functional theory (DFT) calculations. In a previous paper, we have proposed a nonlinear Chebyshev-filtered subspace…

Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to…