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Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…

We adopt a stochastic approach to study the charge transport in transistors. In this approach, the hole and electron densities are ruled by diffusion-reaction stochastic partial differential equations satisfying local detailed balance…

Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…

Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…

We present a physics-based circuit-compatible model for double-gated two-dimensional semiconductor based field effect transistors, which provides explicit expressions for the drain current, terminal charges and intrinsic capacitances. The…

The widely-used Kohn-Sham implementation of density functional theory (DFT) maps a system of interacting electrons onto an auxiliary non-interacting one and is presumably inaccurate for strongly correlated materials. We present a concrete…

In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…

We introduce DeepDFT, a deep learning model for predicting the electronic charge density around atoms, the fundamental variable in electronic structure simulations from which all ground state properties can be calculated. The model is…

The present study examines the electronic transport characteristics of amorphous semiconductors through TOF measurements and numerical simulations. The primary objective is to determine the DOS in amorphous selenium (a-Se) and to assess the…

Three-dimensional particle-in-cell simulations are employed to investigate electron transport characteristics in Hall thrusters, with particular focus on how magnetic field configuration affects the electron transport due to electron drift…

Study of the dephasing in electronic systems is not only important for probing the nature of their ground states, but also crucial to harnessing the quantum coherence for information processing. In contrast to well-studied conventional…

Accurate ab initio modelling of surfaces and interfaces, especially under an applied external potential bias, is important for describing and characterizing various phenomena that occur in electronic, catalytic, and energy storage devices.…

Topological Insulator (TI) has recently emerged as an attractive candidate for possible application to spintronic circuits because of its strong spin orbit coupling. TIs are unique materials that have an insulating bulk but conducting…

A first-principle model is proposed to study the electrostatic properties of a double-gated silicon slab of nano scale in the framework of density functional theory. The applied gate voltage is approximated as a variation of the…

We employed first-principles density-functional theory (DFT) calculations to characterize Dirac electrons in quasi-two-dimensional molecular conductor $\alpha$-(BETS)$_2$I$_3$ [= $\alpha$-(BEDT-TSeF)$_2$I$_3$] at a low temperature of 30K.…

First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…

Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…

Topological insulators (TIs) have been considered as promising candidates for next generation of electronic devices due to their topologically protected quantum transport phenomena. In this work, a scheme for atomic-scale field effect…

We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…

This paper discusses how classical transport theories such as the thermionic emission, can be used as a powerful tool for the study and the understanding of the most complex mechanisms of transport in Fin Field Effect Transistors (FinFETs).…