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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…
Charge transport in disordered two-dimensional (2D) systems showcases a myriad of unique phenomenologies that highlight different aspects of the underlying quantum dynamics. Electrons in such systems undergo a crossover from ballistic…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
State-of-the-art approaches to extract transport coefficients of many-body quantum systems broadly fall into two categories: (i) they target the linear-response regime in terms of equilibrium correlation functions of the closed system; or…
In a recent experiment, Barreiro et al. demonstrated the fundamental building blocks of an open-system quantum simulator with trapped ions [Nature 470, 486 (2011)]. Using up to five ions, single- and multi-qubit entangling gate operations…
We show how hydrogenation of graphene nanoribbons at small concentrations can open new venues towards carbon-based spintronics applications regardless of any especific edge termination or passivation of the nanoribbons. Density functional…
We introduce a geometrical framework to construct a large class of time-dependent quantum systems, in which the position of a classical particle moving autonomously on a smooth connected manifold is used to steer a quantum Hamiltonian over…
Estimating transition rates in open quantum systems is hampered by computing-resource demands that grow rapidly with system size. We present a quantum-simulation framework that enables efficient estimation by recasting the transition rate,…
Quantum phenomena are relevant to the transport of light atoms and molecules through nanoporous two-dimensional (2D) membranes. Indeed, confinement provided by (sub-)nanometer pores enhances quantum effects such as tunneling and zero point…
We theoretically investigate the time-dependent ballistic transport in metallic graphene nanoribbons after the sudden switch-on of a bias voltage $V$. The ribbon is divided in three different regions, namely two semi-infinite graphenic…
We investigate the thermoelectric performance of 2D nanojunctions with gate tunable architectures and varying channel lengths from 3 to 12 nm using a combination of first principles simulations, including density functional theory, DFT with…
Antiferromagnetism in stacked nanographite is investigated with using the Hubbard-type model. We find that the open shell electronic structure can be an origin of the decreasing magnetic moment with the decrease of the inter-graphene…
Non-equilibrium steady states are a focal point of research in the study of open quantum systems. Previous variational algorithms for searching these steady states have suffered from resource-intensive implementations due to vectorization…
We provide a noisy intermediate-scale quantum framework for simulating the dynamics of open quantum systems, generalized time evolution, non-linear differential equations and Gibbs state preparation. Our algorithm does not require any…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…
We present a new method to describe the kinetics of driven lattice gases with particle-particle interactions beyond hard-core exclusions. The method is based on the time-dependent density functional theory for lattice systems and allows one…
The interplay of Anderson localisation and decoherence results in intricate dynamics but is notoriously difficult to simulate on classical computers. We develop the framework for a quantum simulation of such an open quantum system making…
We introduce a method to simulate open quantum many-body dynamics by combining time-dependent variational Monte Carlo (tVMC) with quantum trajectory techniques. Our approach unravels the Lindblad master equation into an ensemble of…
Graphene nanoribbons and constrictions are envisaged as fundamental components of future carbon-based nanoelectronic and spintronic devices. At nanoscale, electronic effects in these devices depend heavily on the dimensions of the active…