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There has been increasing interest in methodologies that incorporate physics priors into neural network architectures to enhance their modeling capabilities. A family of these methodologies that has gained traction are Hamiltonian neural…
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…
Dual three-dimensional networks of structural and transport elements were combined to model the effect of fracture on mass transport in quasi-brittle geomaterials. Element connectivity of the structural network, representing elasticity and…
Real-time simulation of elastic structures is essential in many applications, from computer-guided surgical interventions to interactive design in mechanical engineering. The Finite Element Method is often used as the numerical method of…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
This paper proposes an efficient neural network (NN) architecture design methodology called Chameleon that honors given resource constraints. Instead of developing new building blocks or using computationally-intensive reinforcement…
Numerical utilities of the Contact Block Reduction (CBR) method in evaluating the retarded Green's function, are discussed for 3-D multi-band open systems that are represented by the atomic tight-binding (TB) and continuum k\cdotp (KP) band…
Harrison's tight-binding theory provides an excellent qualitative description of the electronic structure of the elements across the periodic table. However, the resulting band structures are in significant disagreement with those found by…
The theoretical investigation of charge (and spin) transport at nanometer length scales requires the use of advanced and powerful techniques able to deal with the dynamical properties of the relevant physical systems, to explicitly include…
We argue that twisted graphene nanoribbons subjected to a transverse electric field can operate as a variety of nanoelectronic devices, such as tunable tunnel diodes with current-voltage characteristics controlled by the transverse field.…
We present an open-source software package, HADOKEN (High-level Algorithms to Design, Optimize, and Keep Electrons in Nanowires), for predicting electron confinement/localization effects in nanowires with various geometries, {arbitrary…
Developing accurate, efficient, and robust closure models is essential in the construction of reduced order models (ROMs) for realistic nonlinear systems, which generally require drastic ROM mode truncations. We propose a deep residual…
Networks are essential for analyzing complex systems. However, their growing size necessitates backbone extraction techniques aimed at reducing their size while retaining critical features. In practice, selecting, implementing, and…
The study of the electronic properties of charged defects is crucial for our understanding of various electrical properties of materials. However, the high computational cost of density functional theory (DFT) hinders the research on large…
With nonequilibrium Green's function approach combined with density functional theory, we perform an ab initio calculation to investigate transport properties of graphene nanoribbon junctions self-consistently. Tight-binding approximation…
A new hyperelastic material model is proposed for graphene-based structures, such as graphene, carbon nanotubes (CNTs) and carbon nanocones (CNC). The proposed model is based on a set of invariants obtained from the right surface…
A heterojunction tunneling field effect transistor based on armchair graphene nanoribbons is proposed and studied using ballistic quantum transport simulation based on 3D real space nonequilibrium Green's function formalism. By using low…
An electronic orbital of a dihedral angle of a molecular chain is introduced. A tight-binding Hamiltonian on the basis of the dihedral orbitals is defined. This yields the Green's function between two dihedral angles of the chain. It is…
With the help of a tight-binding (TB) electronic-structure toy model we investigate the matching of parameters across hetero-interfaces . We demonstrate that the virtual crystal approximation, commonly employed for this purpose, may not…
The use of an asymmetric broadening in the transport distribution, a characteristic of resonant structures, is proposed as a route to engineer a decrease in electronic thermal conductivity thereby enhancing the electronic figure of merit in…