Related papers: Molecular electronics and first-principles methods
Quantum teleportation is a fundamental concept in quantum physics which now finds important applications at the heart of quantum technology including quantum relays, quantum repeaters and linear optics quantum computing (LOQC). Photonic…
We present consistent results for molecular conduction using two central-complementary approaches: the non-equilibrium Green's function technique and the quantum master equation method. Our model describes electronic conduction in a…
For nano-scale communications, there must be cooperation and simultaneous communication between nano devices. To this end, in this paper we investigate two-way (a.k.a. bi-directional) molecular communications between nano devices. If…
Proton transfer reactions are fundamental to many chemical and biological systems, where quantum effects such as tunneling, delocalization, and zero-point motion play key kinetic control roles. However, classical methods capable of…
We show how to extract the orbital contribution to the transport eigenchannels from a first-principles quantum transport calculation in a nanoscopic conductor. This is achieved by calculating and diagonalizing the first-principles…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
A novel method for simulating the statistical mechanics of molecular systems in which both nuclear and electronic degrees of freedom are treated quantum mechanically is presented. The scheme combines a path integral description of the…
Generally, the first step in modeling molecular magnets involves obtaining the low-lying eigenstates of a Heisenberg exchange Hamiltonian which conserves total spin and belongs usually to a non-Abelian point group. In quantum chemistry, it…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
The contact process is a paradigmatic classical stochastic system displaying critical behavior even in one dimension. It features a non-equilibrium phase transition into an absorbing state that has been widely investigated and shown to…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Coherent excitation of an ensemble of quantum objects underpins quantum many-body phenomena, and offers the opportunity to realize a quantum memory to store information from a qubit. Thus far, a deterministic and coherent interface between…
Calculating an exact self energy for ab initio transport calculations relevant to ``Molecular Electronics'' can be troublesome. Errors or insufficient approximations made at this step are often the reason why many molecular transport…
Recent experiments have probed quantum dots through transport measurements in the regime where they are described by a two lead Anderson model. In this paper we develop a new method to analytically compute for the first time the…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
We study electronic quantum transport in graphene nanoribbon (GNR) networks on mesoscopic length scales. We focus on zigzag GNRs and investigate the conductance properties of statistical networks. To this end we use a…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
The first global simulation of semiconductor-based quantum-cascade lasers is presented; Our fully three-dimensional approach allows to study in a purely microscopic way -without resorting to phenomenological parameters- the current-voltage…
We investigate sequential tunneling transport through a semiconductor double quantum dot structure by combining a simple microscopic quantum confinement model with a Mott-Hubbard type correlation model. We calculate nonperturbatively the…