相关论文: Nested Dissection Solver for Transport in 3D Nano-…

The performance potential for simulating quantum electron transport on graphical processing units (GPUs) is studied. Using graphene ribbons of realistic sizes as an example it is shown that GPUs provide significant speed-ups in comparison…

In this paper, we study Newton-conjugate gradient (Newton-CG) methods for minimizing a nonconvex function $f$ whose Hessian is $(H_f,\nu)$-H\"older continuous with modulus $H_f>0$ and exponent $\nu\in(0,1]$. Recently proposed Newton-CG…

We present an accelerated and hardware parallelized integral-equation solver for the problem of acoustic scattering by a two-dimensional surface in three-dimensional space. The approach is based, in part, on the novel Interpolated Factored…

The present paper addresses the numerical solution of turbulent flows with high-order discontinuous Galerkin methods for discretizing the incompressible Navier-Stokes equations. The efficiency of high-order methods when applied to…

Transport properties of 2D materials especially close to their boundary has received much attention after the successful fabrication of graphene and other fascinating materials afterwards. While most previous work is devoted to the…

We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type exact exchange combined with strictly localized numerical…

The magnon Hedin's equations are derived via the Schwinger functional derivative technique, and the resulting self-consistent Green's function method is used to calculate ground state spin patterns and magnetic structure factors for…

In this work, we investigate numerical solutions of the two-dimensional shallow water wave using a fully nonlinear Green-Naghdi model with an improved dispersive effect. For the purpose of numerics, the Green-Naghdi model is rewritten into…

The efficiency of nanoparticle (NP) solar cells has grown impressively in recent years, exceeding 16%. However, the carrier mobility in NP solar cells, and in other optoelectronic applications remains low, thus critically limiting their…

The cumulant expansion of the Green's function is a computationally efficient beyond-$GW$ approach renowned for its significant enhancement of satellite features in materials. In contrast to the ubiquitous $GW$ approximation of many-body…

Controllable generative models have been widely used to improve the realism of synthetic visual content. However, such models must handle control conditions and content generation computational requirements, resulting in generally low…

We report a linear-scaling random Green's function (rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states to stochastically express the density matrix, and rGF is…

Real-time nonequilibrium Green functions (NEGF) have been very successful to simulate the dynamics of correlated many-particle systems far from equilibrium. However, NEGF simulations are computationally expensive since the effort scales…

The electromagnetic Green's function is a crucial ingredient for the theoretical study of modern photonic quantum devices, but is often difficult or even impossible to calculate directly. We present a numerically efficient framework for…

The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…

We present a numerically efficient technique to evaluate the Green's function for extended two dimensional systems without relying on periodic boundary conditions. Different regions of interest, or `patches', are connected using self energy…

Mixed-precision computing has the potential to significantly reduce the cost of exascale computations, but determining when and how to implement it in programs can be challenging. In this article, we propose a methodology for enabling…

This paper proposes a new Helmholtz decomposition based windowed Green function (HD-WGF) method for solving the time-harmonic elastic scattering problems on a half-space with Dirichlet boundary conditions in both 2D and 3D. The Helmholtz…

An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…

Non equilibrium Green's function methods are regularly used to calculate current and charge densities in nanoscale (both molecular and semiconductor) conductors under bias. This method is mainly used for ballistic conduction but may be…