相关论文: Parallel, linear-scaling building-block and embedd…
A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…
The kernel-based multi-scale method has been proven to be a powerful approximation method for scattered data approximation problems which is computationally superior to conventional kernel-based interpolation techniques. The multi-scale…
The dual continuum model serves as a powerful tool in the modeling of subsurface applications. It allows a systematic coupling of various components of the solutions. The system is of multiscale nature as it involves high heterogeneous and…
Recent years have seen the emergence of nonlinear methods for solving partial differential equations (PDEs), such as physics-informed neural networks (PINNs). While these approaches often perform well in practice, their theoretical analysis…
We present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing…
We propose an orbital optimized method for unitary coupled cluster theory (OO-UCC) within the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC variationally determines the coupled cluster amplitudes and also…
This paper presents an integrated framework to construct local-energy solutions to fairly general nonlinear diffusion equations for initial data growing at infinity under suitable assumptions on local-energy estimates for approximate…
We consider the problem of embedding a subset of $\mathbb{R}^n$ into a low-dimensional Hamming cube in an almost isometric way. We construct a simple, data-oblivious, and computationally efficient map that achieves this task with high…
We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…
In this paper, we propose and analyze a multiscale method for a class of quasilinear elliptic problems of nonmonotone type with spatially multiscale coefficient. The numerical approach is inspired by the Localized Orthogonal Decomposition…
We present a method incorporating biorthogonal orbital-optimization, symmetry projection, and double-occupancy screening with a non-unitary similarity transformation generated by the Gutzwiller factor $ n_{i\uparrow}n_{i\downarrow}$, and…
Accurately calculating energies and atomic forces with linear-scaling methods is a crucial approach to accelerating and improving molecular dynamics simulations. In this paper, we introduce HamGNN-DM, a machine learning model designed to…
In this paper we describe a numerical method designed for modelling different kinds of astrophysical flows in three dimensions. Our method is a standard explicit finite difference method employing the local shearing-box technique. To model…
We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
The Hubbard model provides a test bed to investigate the complex behaviour arising from electron-electron interaction in strongly-correlated systems and naturally emerges as the foundation model for lattice density functional theory (DFT).…
Matrices with the displacement structures of circulant, Toeplitz, and Hankel types as well as matrices with structures generalizing these types are omnipresent in computations of sciences and engineering. In this paper, we present efficient…
We consider a finite element method for elliptic equation with heterogeneous and possibly high-contrast coefficients based on primal hybrid formulation. A space decomposition as in FETI and BDCC allows a sequential computations of the…
This study proposes a high-order multi-scale method tailored for time-dependent nonlinear thermo-electro-mechanical coupling problems of composite structures with highly spatial heterogeneity, which incorporate temperature-dependent…
In this paper, we propose an efficient parallelization strategy for boundary element method (BEM) solvers that perform the electromagnetic analysis of structures with lossy conductors. The proposed solver is accelerated with the adaptive…