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

We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between $n$ molecular fragments (where $n$ can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider…

The Green functions play a big role in the calculation of the local density of states of the carbon nanostructures. We investigate their nature for the variously oriented and disclinated graphene-like surface. Next, we investigate the case…

We present H-NESSi (The Hierarchical Non-Equilibrium Systems Simulation package), an open-source software package for solving the Kadanoff-Baym equations (KBE) of nonequilibrium Green's function (NEGF) theory using hierarchical low-rank…

The FIND algorithm is a fast algorithm designed to calculate certain entries of the inverse of a sparse matrix. Such calculation is critical in many applications, e.g., quantum transport in nano-devices. We extended the algorithm to other…

We derive a method to efficiently compute the Green function of on arbitrary Hamiltonians defined on semi-infinite and periodic quasi-one-dimensional lattices. Computing the Green function is the backbone of quantum transport, electronic…

In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…

A combination of block-Jacobi and deflation preconditioning is used to solve a high-order discontinuous collocation-based discretization of the Schur complement of the Poisson-Neumann system as arises in the operator splitting of the…

We use the Nonequilibrium Green's Function (NEGF) method to perform real-time simulations of the ultrafast electron dynamics of photoexcited donor-C60 complexes modeled by a Pariser-Parr-Pople Hamiltonian. The NEGF results are compared to…

This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the…

We propose a first-principles method of efficiently evaluating electron-transport properties of very long systems. Implementing the recursive Green's function method and the shifted conjugate gradient method in the transport simulator based…

Second harmonic generation (SHG) is a nonlinear optical response arising exclusively from broken inversion symmetry in the electric-dipole limit. Recently, SHG has attracted widespread interest as a versatile and noninvasive tool for…

The self-consistent theory of the correlation effects in Highly Correlated Systems(HCS) is presented. The novel Irreducible Green's Functions(IGF) method is discused in detail for the Hubbard model and random Hubbard model. The…

We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and…

Shell corrections of the finite deformed Woods-Saxon potential are calculated using the Green's function method and the generalized Strutinsky smoothing procedure. They are compared with the results of the standard prescription which are…

In this paper, we present a spectral method based on Radial Basis Functions (RBFs) for numerically solving the fully nonlinear 1D Serre Green-Naghdi equations. The approximation uses an RBF discretization in space and finite differences in…

Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…

We present a parallel computing strategy for a hybridizable discontinuous Galerkin (HDG) nested geometric multigrid (GMG) solver. Parallel GMG solvers require a combination of coarse-grain and fine-grain parallelism to improve time to…

In this work we compare two fundamentally different approaches to the electronic transport in deformed graphene: a) the condensed matter approach in which current flow paths are obtained by applying the non-equilibrium Green's function…

A combination of block-Jacobi and deflation preconditioning is used to solve a high-order discontinuous element-based collocation discretization of the Schur complement of the Poisson-Neumann system as arises in the operator splitting of…

Simulations of quantum transport in coherent conductors have evolved into mature techniques that are used in fields of physics ranging from electrical engineering to quantum nanoelectronics and material science. The most efficient…