Related papers: Charge-Transfer Matrix Elements by FMO-LCMO Approa…
We present a flexible, automated, and basis-set insensitive domain-based charge-transfer (CT) decomposition framework that can be combined with any CI-type excited-state wavefunction. Our approach is not based on excited-state densities and…
The Feynman-Hellmann (FH) relation offers an alternative way of accessing hadronic matrix elements through artificial modifications to the QCD Lagrangian. In particular, a FH-motivated method provides a new approach to calculations of…
Charge transfer is considered in systems composed of a donor, an acceptor and bridge sites of (AT) nucleotide pairs. For a bridge consisting of 180 (AT) pairs, three cases are dealt with: a uniform case, when all the nucleotides in each…
Using the tool of unitary transformations of the extended receiver we perform simple operations with the non-diagonal elements of the initial sender's density matrix after their transferring to the receiver. These operations are following:…
The complex mechanisms governing charge migration in DNA oligomers reflect the rich structural and electronic properties of the molecule of life. Controlling the mechanical stability of DNA nanowires in charge transport experiments is a…
Charge transport through a short DNA oligomer (Dickerson dodecamer) in presence of structural fluctuations is investigated using a hybrid computational methodology based on a combination of quantum mechanical electronic structure…
We study an intermediate quantum coherent-incoherent charge transport mechanism in metal-molecule-metal junctions using B\"uttiker's probe technique. This tool allows us to include incoherent effects in a controlled manner, and thus to…
Motivated by the wide ranging experimental results on the conductivity of DNA, we have investigated extraordinary configurations and chemical environments in which DNA might become a true molecular wire, perticularly from enhanced…
Recent experimental evidence shows that the pi-orbitals along the stacking of base pairs can facilitate the long-range charge transfer in DNA. Proton motion in the base pair hydrogen bonds has also been found to affect the transfer rate. To…
DNAs charge transfer and self-assembly characteristics have made it a hallmark of molecular electronics for the past two decades. A fast and efficient charge transfer mechanism with programmable properties using DNA nanostructures is…
The formation of bound electron-hole pairs, also called charge-transfer (CT) states, in organic-based photovoltaic devices is one of the dominant loss mechanisms hindering performance. While CT state dynamics following electron transfer…
Interfacial charge transfer plays an essential role in establishing the relative alignment of the metal Fermi level and the energy bands of organic semiconductors. While the details remain elusive in many systems, this charge transfer has…
The trend to fabricate electrical circuits on nanoscale dimensions has led to impressive progress in the field of molecular electronics in the last decade. A theoretical description of molecular contacts as the building blocks of future…
Late transition-metal oxides with small charge-transfer energy $\Delta$ raise issues for state-of-the-art correlated electronic structure schemes such as the combination of density functional theory (DFT) with dynamical mean-field theory…
Selecting excitations in localized orbitals to calculate long-range correlation contributions to range-separated density-functional theory can reduce the overall computational effort significantly. Beyond simple selection schemes of excited…
Charge transfer along the base-pair stack in DNA is modeled in terms of thermally-assisted tunneling between adjacent base pairs. Central to our approach is the notion that tunneling between fluctuating pairs is rate-limited by the…
Motivated by the earlier experimental results and \textit{ab initio} studies on the electronic structure of layered ruthenates (Sr$_2$RuO$_4$ and Ca$_2$RuO$_4$) we introduce and investigate the multiband $d-p$ charge transfer model…
Tunable plasmonic resonances across the visible and near infrared spectra have provided novel ways to develop next-generation nanophotonic devices. In this study, by using optothermally controllable phase-changing material (PCM), we…
The low-energy properties of transition metal oxides (TMOs) are governed by the electrons occupying strongly correlated $d$-orbitals that are hybridized with surrounding ligand oxygen $p$ orbitals to varying degrees. Their physics is thus…
For translationally invariant one-band lattice models, we exploit the ab initio knowledge of the natural orbitals to simplify reduced density matrix functional theory (RDMFT). Striking underlying features are discovered: First, within each…