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

We propose a fast and versatile algorithm to calculate local and transport properties such as conductance, shot noise, local density of state or local currents in mesoscopic quantum systems. Within the non equilibrium Green function…

Network Calculus (NC) is a versatile analytical methodology to efficiently compute performance bounds in networked systems. The arrival and service curve abstractions allow to model diverse and heterogeneous distributed systems. The…

In this paper, we present a series of applications of the pointwise estimates of the (unrestricted) Green tensor of the nonstationary Stokes system in the half space, established in our previous work [CMP 2023]. First, we show the…

We present the implementation of spinor quantum transport within the non-equilibrium Green's function (NEGF) code TranSIESTA based on Density Functional Theory (DFT). First-principles methods play an essential role in molecular and material…

The quality of numerically simulated spectra using real-time evolution methods for strongly correlated systems is affected by both the length of simulation time and the system size, limiting resolution in both frequency and momentum. In…

We present a non-iterative solver based on the Schur complement method for sparse linear systems of special form which appear in Quantum Monte-Carlo (QMC) simulations of strongly interacting fermions on the lattice. While the number of…

We put forward a practical nonequilibrium Green's function (NEGF) scheme to perform real-time evolutions of many-body interacting systems driven out of equilibrium by external fields. CHEERS is a computational tool to solve the NEGF…

In this work, we propose a novel strategy for the numerical solution of linear convection diffusion equation (CDE) over unfitted domains. In the proposed numerical scheme, strategies from high order Hybridized Discontinuous Galerkin method…

This paper provides a new avenue for exploiting deep neural networks to improve physics-based simulation. Specifically, we integrate the classic Lagrangian mechanics with a deep autoencoder to accelerate elastic simulation of deformable…

The increasing prevalence of large-scale hypergraphs poses significant computational challenges for hypergraph neural network (HNN) training. To address this, hypergraph condensation (HGC) distills large real hypergraphs into compact yet…

A dispersive wave hydro-sediment-morphodynamic model developed by complementing the shallow water hydro-sediment-morphodynamic (SHSM) equations with the dispersive term from the Green-Naghdi equations is presented. A numerical solution…

We perform an adjoint waveform tomography using Rayleigh wave Empirical Green's Functions (EGFs) at 10-50 s periods to improve a prior 3-D velocity model of the crust and uppermost mantle beneath the Iranian Plateau. EGFs were derived from…

Second Harmonic Generation Microscopy (SHG) is generally acknowledged as a powerful tool for the label-free 3D visualization of tissues and advanced materials, with one of its most popular applications being collagen imaging. Although the…

Hybrid density functional (HDF) approximations usually deliver higher accuracy than local and semilocal approximations to the exchange-correlation functional, but this comes with drastically increased computational cost. Practical…

We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…

We report the implementation of the real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green's function method [J. Chem. Phys. 152, 174113 (2020)] within the Tensor Algebra for Many-body Methods (TAMM) infrastructure. TAMM is…

A high-order, degree-adaptive hybridizable discontinuous Galerkin (HDG) method is presented for two-fluid incompressible Stokes flows, with boundaries and interfaces described using NURBS. The NURBS curves are embedded in a fixed Cartesian…

III-V tunneling field-effect transistors (TFETs) offer great potentials in future low-power electronics application due to their steep subthreshold slope and large "on" current. Their 3D quantum transport study using non-equilibrium Green's…

We present the numerical methods and GPU-accelerated implementation underlying a Total Lagrangian finite element framework for finite-deformation flexible multibody dynamics, introduced in the companion paper [1]. The framework supports…

The Hirschfeld-Gebelein-R\'enyi (HGR) correlation coefficient is an extension of Pearson's correlation that is not limited to linear correlations, with potential applications in algorithmic fairness, scientific analysis, and causal…