Related papers: Orbital eigenchannel analysis for ab-initio quantu…
Building upon traditional quantum chemistry calculations, we have implemented an {\em ab-initio} method to study the electrical transport in nanocontacts. We illustrate our technique calculating the conductance of C$_{60}$ molecules…
We present a procedure to determine transmission eigenchannels for coherent phonon transport in nanoscale devices using the framework of nonequilibrium Green's functions. We illustrate our procedure by analyzing a one-dimensional chain,…
We extend the input-output formalism of quantum optics to analyze few-photon transport in waveguides with an embedded qubit. We provide explicit analytical derivations for one and two-photon scattering matrix elements based on operator…
We present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmission is evaluated employing an O(N)…
We introduce variational methods for finding approximate eigenfunctions and eigenvalues of quantum Hamiltonians by constructing a set of orthogonal wave functions which approximately solve the eigenvalue equation.
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
Quantum dots are nanoscopic systems, where carriers are confined in all three spatial directions. Such nanoscopic systems are suitable for fundamental studies of quantum mechanics and are candidates for applications such as quantum…
The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first…
A method to optimize the cost of a quantum channel is developed. The goal is to determine the cheapest channel that produces prescribed output states for a given set of input states. This is essentially a quantum version of optimal…
In two and three dimensions, we analyze a finite element method to approximate the solutions of an eigenvalue problem arising from neutron transport. We derive the eigenvalue problem of interest, which results to be non-symmetric. Under a…
Variational quantum eigensolver ans\"atze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis…
In this work, we have analyzed the exact closed-form solutions for transport quantities through a mesoscopic region which may be characterized by a polynomial functional of resonant transmission functions. These are then utilized to develop…
Transmission eigenchannels and quasi-normal modes are powerful bases for describing wave transport and controlling transmission and energy storage in disordered media. Here we elucidate the connection between these approaches by expressing…
We describe analytical and numerical results on the statistical properties of complex eigenvalues and the corresponding non-orthogonal eigenvectors for non-Hermitian random matrices modeling one-channel quantum-chaotic scattering in systems…
Closed orbit theory is generalized to the semiclassical calculation of cross-correlated recurrence functions for atoms in external fields. The cross-correlation functions are inverted by a high resolution spectral analyzer to obtain the…
Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only…
A combination of ab initio simulations and linear-scaling Green's functions techniques is used to analyze the transport properties of long (up to one micron) carbon nanotubes with realistic disorder. The energetics and the influence of…
We study electron transport through multiply-connected mesoscopic geometries containing interacting quantum dots. Our formulation covers both equilibrium and non-equilibrium physics. We discuss the relation of coherent transport channels…
We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…
Classical molecular dynamics and electro-diffusion theories have achieved profound success in elucidating ion selectivity and gating mechanisms. However, reconciling strict selectivity with high flux permeation in Angstrom-scaled biological…