相关论文: Convergence of adaptive compression methods for Ha…

The Fock exchange operator plays a central role in modern quantum chemistry. The large computational cost associated with the Fock exchange operator hinders Hartree-Fock calculations and Kohn-Sham density functional theory calculations with…

We present an implementation of the adaptively compressed exchange (ACE) operator in the LAPW formalism. ACE is a low-rank representation of the Fock exchange that avoids any loss of precision for the total energy. Our study shows that this…

The algorithm "automated compression of environments" (ACE) [Nat. Phys. 18, 662 (2022)] provides a versatile way of simulating an extremely broad class of open quantum systems. This is achieved by encapsulating the influence of the…

While most existing neural image compression (NIC) and neural video compression (NVC) methodologies have achieved remarkable success, their optimization is primarily focused on human visual perception. However, with the rapid development of…

We prove the convergence of an adaptive mixed finite element method (AMFEM) for (nonsymmetric) convection-diffusion-reaction equations. The convergence result holds from the cases where convection or reaction is not present to convection-or…

Large-scale deep learning models impose substantial communication overh ead in distributed training, particularly in bandwidth-constrained or heterogeneous clo ud-edge environments. Conventional synchronous or fixed-compression techniques o…

This paper proposes an efficient algorithm for solving the Hartree--Fock equation combining a multilevel correction scheme with an adaptive refinement technique to improve computational efficiency. The algorithm integrates a multilevel…

This paper presents an adaptive stochastic spectral embedding (ASSE) method to solve the probabilistic AC optimal power flow (AC-OPF), a critical aspect of power system operation. The proposed method can efficiently and accurately estimate…

A standard artificial compression (AC) method for incompressible flow is $$ \frac{u_{n+1}^{\varepsilon }-u_{n}^{\varepsilon }}{k}+u_{n+1}^{\varepsilon }\cdot \nabla u_{n+1}^{\varepsilon }+{\frac{1}{2}}u_{n+1}^{\varepsilon }\nabla \cdot…

The aim of this paper is to propose an efficient adaptive finite element method for eigenvalue problems based on the multilevel correction scheme and inverse power method. This method involves solving associated boundary value problems on…

We develop convergence acceleration procedures that enable a gradient descent-type iteration method to efficiently simulate Hartree--Fock equations for atoms interacting both with each other and with an external potential. Our development…

Several competing artificial compressibility methods for the incompressible flow equations are examined using the high-order flux reconstruction method. The established artificial compressibility method (ACM) of \citet{Chorin1967} is…

Numerical computation of harmonic forms (typically called harmonic fields in three space dimensions) arises in various areas, including computer graphics and computational electromagnetics. The finite element exterior calculus framework…

A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…

Ab initio molecular dynamics (AIMD) simulations using hybrid density functionals and plane waves are of great interest owing to the accuracy of this approach in treating condensed matter systems. On the other hand, such AIMD calculations…

In this paper, we propose a novel method, aggregation cross-entropy (ACE), for sequence recognition from a brand new perspective. The ACE loss function exhibits competitive performance to CTC and the attention mechanism, with much quicker…

We present a new approach for calculating the nuclear equation of state and compressibility for finite nuclei using the density-constrained Hartree-Fock method.

We report on the use of the adaptively compressed exchange (ACE) operator to accelerate many-body perturbation theory (MBPT) calculations, including G$_0$W$_0$ and the Bethe Salpeter equation (BSE), for hybrid density functional theory…

With the development of deep learning, standard classification problems have achieved good results. However, conventional classification problems are often too idealistic. Most data in the natural world usually have imbalanced distribution…

In this paper, we study an adaptive finite element method for a class of a nonlinear eigenvalue problems that may be of nonconvex energy functional and consider its applications to quantum chemistry. We prove the convergence of adaptive…