Related papers: Nested Dissection Solver for Transport in 3D Nano-…

We present a real-space method for first-principles nano-scale electronic transport calculations. We use the non-equilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also…

We explains the shifted COCG method which can solve a series of the linear equations generated by numbers of scaler shifts, without time consuming matrix-vector operations, except at the only one reference energy. This is a family of the CG…

In a recent series of scanning probe experiments, it became possible to visualize local electron flow in a two-dimensional electron gas. In this paper, a Green's function technique is presented that enables efficient calculation of the…

Model comparison and calibrated uncertainty quantification often require integrating over parameters, but scalable inference can be challenging for complex, multimodal targets. Nested Sampling is a robust alternative to standard MCMC, yet…

In this study, we address the challenge of obtaining a Green's function operator for linear partial differential equations (PDEs). The Green's function is well-sought after due to its ability to directly map inputs to solutions, bypassing…

We derive a general expression for the electron nonequilibrium (NE) distribution function in the context of steady state quantum transport through a two-terminal nanodevice with interaction. The central idea for the use of NE distributions…

We show that Green function methods can be straightforwardly applied to nonlinear equations appearing as the leading order of a short time expansion. Higher order corrections can be then computed giving a satisfactory agreement with…

In this paper we present a general formulation for electronic transport that combines strong correlation effects with broadening and quantum coherence, and illustrate it with a simple example ("spin blockade") that clearly demonstrates all…

A method based on separated integration to estimate anharmonic corrections to energy and vibration of molecules in a second-order diagrammatic vibrational many-body Green's function formalism has already been presented. A severe bottleneck…

We propose Hybridizable Discontinuous Galerkin (HDG) methods for solving the frequency-domain Maxwell's equations coupled to the Nonlocal Hydrodynamic Drude (NHD) and Generalized Nonlocal Optical Response (GNOR) models, which are employed…

This work introduces a new higher-order accurate super compact (HOSC) finite difference scheme for solving complex unsteady three-dimensional (3D) non-Newtonian fluid flow problems. As per the author's knowledge, the proposed scheme is the…

The nested parallel (a.k.a. fork-join) model is widely used for writing parallel programs. However, the two composition constructs, i.e. "$\parallel$" (parallel) and "$;$" (serial), are insufficient in expressing "partial dependencies" or…

Graph neural networks (GNNs) have gained significant interest for applications such as citation network analysis and drug discovery due to their ability to apply machine learning techniques on graph-structured data. GNNs typically employ a…

Quantum transport simulations are essential for understanding and designing nanoelectronic devices, yet the long-standing trade-off between accuracy and computational efficiency has limited their practical applications. We present…

A novel dynamical inertial Newton system, which is called Hessian-driven Nesterov accelerated gradient (H-NAG) flow is proposed. Convergence of the continuous trajectory are established via tailored Lyapunov function, and new first-order…

We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing hybrid functional calculations in generalized Kohn-Sham density functional theory. In particular, we develop a batch variant of the…

This paper presents a new methodology for the solution of problems of two- and three-dimensional acoustic scattering (and, in particular, two-dimensional electromagnetic scattering) by obstacles and defects in presence an arbitrary number…

We propose an improved quantum algorithm to calculate the Green's function through real-time propagation, and use it to compute the retarded Green's function for the 2-, 3- and 4-site Hubbard models. This novel protocol significantly…

In this paper we present a non-recursive direct solver, based on the Bartels-Stewart algorithm, for $N$-dimensional Sylvester tensor equations. The method relies only on Schur decompositions of the coefficient matrices and reduces the…

Graph partitioning has many applications. We consider the acceleration of shortest path queries in road networks using Customizable Contraction Hierarchies (CCH). It is based on computing a nested dissection order by recursively dividing…