Related papers: A large-scale first-principles quantum transport s…
An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…
In recent years, predictive computational modeling has become a cornerstone for the study of fundamental electronic, optical, and thermal properties in complex forms of condensed matter, including Dirac and topological materials. The…
Realistic simulation of quantum materials is a central goal of quantum computation. Although quantum processors have advanced rapidly in scale and fidelity, it has remained unclear whether pre-fault-tolerant devices can perform…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
Digital quantum computers offer a promising route for studying complex many-body systems that are otherwise inaccessible by their classical counterparts. Capabilities including mid-circuit measurements and feedback allow for simulating the…
Time-dependent quantum transport for graphene nanoribbons (GNR) are calculated by the hierarchical equation of motion (HEOM) method based on the nonequilibrium Green's function (NEGF) theory (Xie et.al, J. Chem. Phys. 137, 044113, 2012). In…
This work develops simulation methods that enable the application of the variational quantum linear solver (VQLS) to simulate quantum transport in nanoscale semiconductor devices. Most previous work on VQLS applications in semiconductor…
We present a computational method to quantitatively describe the linear-response conductance of nanoscale devices in the Kondo regime. This method relies on a projection scheme to extract an Anderson impurity model from the results of…
We present an efficient numerical approach for treating ballistic quantum transport across devices described by tight binding (TB) Hamiltonians designated to systems with localized potential defects. The method is based on the wave function…
Nonequilibrium flows are common in aerospace engineering, and numerical simulations are vital in understanding non-equilibrium flow dynamics in spacecraft flight. The unified gas-kinetic wave-particle (UGKWP) method has been developed for…
We study nonequilibrium quantum dynamics of spin chains by employing principal component analysis (PCA) on data sets of wave function snapshots and examine how information propagates within these data sets. The quantities we employ are…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
We present a self-contained description of the wave-function matching (WFM) method to calculate electronic quantum transport properties of nanostructures using the Landauer-B\"uttiker approach. The method is based on a partition of the…
An accurate description of electron transport at a molecular level requires a precise treatment of quantum effects. These effects play a crucial role in determining the electron transport properties of single molecules, such as…
We study the fidelity of quantum teleportation for the situation in which quantum logic gates are used to provide the long distance entanglement required in the protocol, and where the effect of a noisy environment is modeled by means of a…
Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the…
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…
We investigate multi-terminal quantum transport through single monocyclic aromatic annulene molecules, and their derivatives, using the nonequilibrium Green function approach in the self-consistent Hartree-Fock approximation. A new device…
We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green's Function (NEGF) formalism to…