Related papers: Molecular electronics and first-principles methods
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…
We develop a theoretical approach to quantum transport through single conjugated organic molecules that accurately accounts for all molecular excited and ground states via a semi-empirical many-body molecular Hamiltonian. We then calculate…
Coherent electron transport through a quantum channel in the presence of a general extended scattering potential is investigated using a T-matrix Lippmann-Schwinger approach. The formalism is applied to a quantum wire with Gaussian type…
An exact Quantum Kinetic Monte Carlo method is proposed to calculate electron transport for 1D Fermi Hubbard model. The method is directly formulated in real time and can be applied to extract time dependent dynamics of general interacting…
We propose an efficient protocol for digital quantum simulation of quantum chemistry problems and enhanced digital-analog quantum simulation of transport phenomena in biomolecules with superconducting circuits. Along these lines, we…
We describe how to treat the interaction of travelling electrons with localised vibrational modes in nanojunctions. We present a multichannel scattering technique which can be applied to calculate the transport properties for realistic…
Unprecedented control over the manufacture of electronic devices on nanometer scale has allowed to perform highly controllable and fine-tuned experiments in the quantum regime where exotic effects can nowadays be measured. In quantum dot…
Models of nonequilibrium quantum transport underpin all modern electronic devices, from the largest scales to the smallest. Past simplifications such as coarse graining and bulk self-averaging served well to understand electronic materials.…
Quantum technologies aim to assemble devices whose operation is controlled by the quantum state of individual atoms. Achieving this level of control in a practical, scalable design remains, however, a major obstacle to mass societal…
Atomistic simulations based on the first-principles of quantum mechanics are reaching unprecedented length scales. This progress is due to the growth in computational power allied with the development of new methodologies that allow the…
The projection-based quantum embedding method is applied to electronically excited states of valence, Rydberg, and charge-transfer character, valence- and core-ionized states, as well as bound and temporary radical anions. We embed…
We discuss control of the quantum-transport properties of a mesoscopic device by connecting it in a coherent feedback loop with a quantum-mechanical controller. We work in a scattering approach and derive results for the combined scattering…
The detailed investigation of electronic and magnetic properties of polymeric coordination materials with accurate ab initio quantum mechanical methods is often computationally extremely demanding because of the large number of atoms in the…
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
We present a quaternion-inspired formalism specifically developed to evaluate the electric current that traverses a single molecule subjected to an externally applied voltage. The molecule of interest is covalently connected to two small…
Molecules are the most demanding quantum systems to be simulated by quantum computers because of their complexity and the emergent role of quantum nature. The recent theoretical proposal of Huh et al. (Nature Photon., 9, 615 (2015)) showed…
Since the first measurement of electron tunneling through an organic monolayer in 1971,(Mann and Kuhn, 1971) and the gedanken experiment of a molecular current rectifying diode in 1974,(Aviram and Ratner, 1974) molecular-scale electronics…
We investigate quantum teleportation of ensembles of coherent states of light with a Gaussian distributed displacement in phase space. Recently, the following general question has been addressed in [P. Liuzzo-Scorpo et al.,…
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…