Related papers: Charge-Transfer Matrix Elements by FMO-LCMO Approa…
We develop an effective potential approach for assessing the flow of charge within a two-dimensional donor-acceptor/metal network based on core-level shifts. To do so, we perform both density functional theory (DFT) calculations and x-ray…
We study the electronic properties of DNA by way of a tight-binding model applied to four particular DNA sequences. The charge transfer properties are presented in terms of localisation lengths, crudely speaking the length over which…
A finite element method for solving the resonance line transfer problem in moving media is presented. The algorithm works in three spatial dimensions on unstructured grids which are adaptively refined by means of an a posteriori error…
Transfer matrix techniques are used to provide a new proof of Widom's results on the asymptotic spectral theory of finite block Toeplitz matrices. Furthermore, a rigorous treatment of the skin effect, spectral outliers, the generalized…
In recent years, charge transport in metal-organic frameworks (MOFs) has shifted into the focus of scientific research. In this context, systems with efficient through-space charge transport pathways resulting from pi-stacked conjugated…
We investigate the effect of charge self-consistency (CSC) in density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations compared to simpler "one-shot" calculations for materials where interaction effects lead to a…
The quantitative contributions of a mixed phase-space to the mean characterizing the distribution of diagonal transition matrix elements and to the variance characterizing the distributions of non-diagonal transition matrix elements are…
The particle-hole map (PHM) is a tool to visualize electronic excitations, based on representations in a canonical orbital transition space. Introduced as an alternative to the transition density matrix, the PHM has a simple probabilistic…
We present a model of electron transport through a random distribution of interacting quantum dots embedded in a dielectric matrix to simulate realistic devices. The method underlying the model depends only on fundamental parameters of the…
DNA capture with high fidelity is an essential part of nanopore translocation. We report several important aspects of the capture process and subsequent translocation of a model DNA polymer through a solid-state nanopore in presence of an…
Understanding the evolution of the physicochemical bulk properties during the Li deintercalation (charging) process is critical for optimizing battery cathode materials. In this study, we combine X-ray photoelectron spectroscopy (XPS),…
Nanoscale molecular systems such as DNA require an atomistic quantum treatment to accurately capture their electrical properties, owing to their small dimensions. A central challenge in modeling transport through these systems is the…
We explicitly construct an integrable and strongly interacting dissipative quantum circuit via a trotterization of the Hubbard model with imaginary interaction strength. To prove integrability, we build an inhomogeneous transfer matrix,…
We present a fast and memory-efficient algorithm for transient, space-time-domain, and elastodynamic boundary-integral analysis. Associated data-sparse approximations and operations are named fast domain partitioning hierarchical matrices…
We have performed powder neutron diffraction on $^7$Li-enriched sample of LiMn$_2$O$_4$ at 300 K. The crystal structure determined by Rietveld analysis is a cubic spinel with space group of $Fd\bar{3}m$ in which all Mn atoms are…
The synthesis of transition metal heterostructures is currently one of the most vivid fields in the design of novel functional materials. In this paper we propose a simple scheme to predict \emph{band alignment }and \emph{charge transfer}…
The finite element method is a well-established method for the numerical solution of partial differential equations (PDEs), both linear and nonlinear. However, the repeated reassemblage of finite element matrices for nonlinear PDEs is…
We investigate the coherent transport properties of a DNA chain on a substrate which is subjected to a uniform electric field perpendicular to the surface. On the basis of the effective tight-binding model which simulates charge transport…
We present a new method for computing the transverse transfer matrix through superimposed axisymmetric RF and solenoid field maps. The algorithm constructs the transfer matrix directly from one dimensional RF and solenoid field maps without…
Geometric phase is an indispensable element for achieving robust and high-fidelity quantum gates due to its built-in noise-resilience feature. However, due to the complexity of manipulation and the intrinsic leakage of the encoded quantum…