Related papers: Efficient numerical solver for first-principles tr…
We introduce an efficient and accurate staggered-grid finite-difference (SGFD) method to solve the two-dimensional elastic wave equation. We use a coupled first-order stress-velocity formulation. In the standard implementation of SGFD…
We develop a first-principles electron-transport simulator based on the Lippmann--Schwinger (LS) equation within the framework of the real-space finite-difference scheme. In our fully real-space based LS (grid LS) method, the ratio…
Building on an insight due to Avramidi, we provide a system of transport equations for determining key fundamental bi-tensors, including derivatives of the world-function, \sigma(x,x'), the square root of the Van Vleck determinant,…
This review is devoted to the different techniques that have been developed to compute the phase-coherent transport properties of quantum nanoelectronic systems connected to electrodes. Beside a review of the different algorithms proposed…
Theoretical prediction of phonon transport in modern semiconductor nanodevices requires atomic resolution of device features and quantum transport models covering coherent and incoherent effects. The nonequilibrium Green's function method…
We investigate the time-dependent electronic transport in single-walled carbon nanotubes (SWCNTs) functionalized with Au clusters on CO gas exposure. Using a tight-binding Hamiltonian and the nonequilibrium Green's function (NEGF) formalism…
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…
We present a fast and stable numerical technique to obtain the self-energy terms of electrodes for first-principles electron-transport calculations. Although first-principles calculations based on the real-space finite-difference method are…
Nanocomposites are promising candidates for the next generation of thermoelectric materials since they exhibit extremely low thermal conductivities as a result of phonon scattering on the boundaries of the various material phases. The…
The equilibrium transport properties of an elementary nanostructured device with side-coupled geometry are computed and related to universal functions. The computation relies on a real-space formulation of the numerical…
The Green-function technique, termed the irreducible Green functions (IGF) method, that is a certain reformulation of the equation-of motion method for double-time temperature dependent Green functions is presented. This method was…
We present an efficient implementation of coupled-cluster Green's function (CCGF) method for simulating photoemission spectra of periodic systems. We formulate the periodic CCGF approach with Brillouin zone sampling in Gaussian basis at the…
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…
We present a method for accurate evaluation of the Green function $G(\omega,r_1,...,r_d)$ at any real frequency $\omega$ and any lattice vector $(r_1,...,r_d)$ for a $d$-dimensional hypercubic lattice that may have anisotropic couplings…
Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quantum mechanical effects. State-of-the-art approaches combine…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
The concept of transmission eigenchannels is described in a tight-binding nonequilibrium Green's function (NEGF) framework. A simple procedure for calculating the eigenchannels is derived using only the properties of the device subspace and…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions [Phys. Rev. B {\bf 84}, 235428 (2011)]. We consider a model single-molecule nanojunction in the presence of two…
A practical algorithm for many-electron systems based on the path-integral renormalization group (PIRG) method is proposed in the real-space finite-difference (RSFD) approach. The PIRG method, developed for investigating strongly correlated…
We develop a nonperturbative dynamical theory (NDT) to calculate the retarded Green's function under nonequilibrium conditions. The NDT is particularly useful for treating nonequilibrium transport problems in systems with strong…