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The non-equilibrium Green's function (NEGF) approach offers a practical framework for simulating various phenomena in mesoscopic systems. As the dimension of electronic devices shrinks to just a few nanometers, the need for new…
The computational efficiency of a state of the art ab initio quantum transport (QT) solver, capable of revealing the coupled electro-thermal properties of atomically-resolved nano-transistors, has been improved by up to two orders of…
The numerical solution of the Kadanoff-Baym nonlinear integro-differential equations, which yields the non-equilibrium Green's functions (NEGFs) of quantum many-body systems, poses significant computational challenges due to its high…
The Hierarchical Schur Complement method (HSC), and the HSC-extension, have significantly accelerated the evaluation of the retarded Green's function, particularly the lesser Green's function, for two-dimensional nanoscale devices. In this…
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…
The use of ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices has become extensive over the past few decades. This method allows for simulation utilizing particles while addressing the full physics…
Tensor network algorithms can efficiently simulate complex quantum many-body systems by utilizing knowledge of their structure and entanglement. These methodologies have been adapted recently for solving the Navier-Stokes equations, which…
A quantum transport model incorporating spin scattering processes is presented using the non-equilibrium Green's function (NEGF) formalism within the self-consistent Born approximation. This model offers a unified approach by capturing the…
The quantum Hall effect in Graphene nano-ribbons (GNR) is investigated with the non-equilibrium Green s function (NEGF) based quantum transport model in the ballistic regime. The nearest neighbor tight-binding model based on pz orbital…
This work develops simulation methods that enable the application of the variational quantum linear solver (VQLS) to simulate quantum transport in nanoscale semiconductor devices. Most previous work on VQLS applications in semiconductor…
The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…
Real-time trajectory optimization for nonlinear constrained autonomous systems is critical and typically performed by CPU-based sequential solvers. Specifically, reliance on global sparse linear algebra or the serial nature of dynamic…
A new approximate computational framework is proposed for computing the non-equilibrium charge density in the context of the non-equilibrium Green's function (NEGF) method for quantum mechanical transport problems. The framework consists of…
To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the…
This research demonstrates analytical time-dependent non-equilibrium green function (TD-NEGF) algorithms to investigate dynamical functionalities of quantum devices, especially for photon-assisted transports. Together with the lumped…
We propose a general framework for computing Retarded Green's Functions (RGFs) on quantum computers by recasting their evaluation as a problem of circuit differentiation. Our proposal is based on real-time evolution and specifically…
One of the challenges in diagrammatic simulations of nonequilibrium phenomena in lattice models is the large memory demand for storing momentum-dependent two-time correlation functions. This problem can be overcome with the recently…
Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…
We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the Nonequilibrium Green's function (NEGF) method. The Green's function method allows us to expand the $I-V$ characteristics of a given…
The continued miniaturization of semiconductor devices, represented by Moore's law, has reached the atomic scale limit, requiring nanoscale quantum mechanical effects to be included in device simulations without empirical parameters. For…