Related papers: Charge-Transfer Matrix Elements by FMO-LCMO Approa…
We clarify the algebraic structure of continuous and discrete quasi-exactly solvable spectral problems by embedding them into the framework of the quantum inverse scattering method. The quasi-exactly solvable hamiltonians in one dimension…
Interfaces formed by two different organic semiconductors often exhibit a large conductivity, originating from transfer of charge between the constituent materials. The precise mechanisms driving charge transfer and determining its…
We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed phase systems. Following earlier work of Wu et al. Phys. Rev.…
A Discrete Fourier Transform Method (DFTM) for discrimination between the signal of neutrons and gamma rays in organic scintillation detectors is presented. The method is based on the transformation of signals into the frequency domain…
A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…
We calculate the effective Coulomb interactions between holes in dimers of the organic molecule BEDT-TTF in vacuo. We use density functional theory (DFT) to parameterise Hubbard models for beta and kappa phase organic charge transfer salts.…
We present a dynamical mean-field theory (DMFT) study of the charge and orbital correlations in finite-size La$_{0.5}$Ca$_{0.5}$MnO$_3$ (LCMO) nanoclusters. Upon nanostructuring LCMO to clusters of 3 nm diameter, the size reduction induces…
Modeling charge transport in DNA is essential to understand and control the electrical properties and develop DNA-based nanoelectronics. DNA is a fluctuating molecule that exists in a solvent environment, which makes the electron…
We present a theory of non-equilibrium long range charge transfer between donor and acceptor centers in a model polymer mediated by magnetic exciton (Kondo) bound states. Our model produces electron tunneling lengths easily exceeding…
We present the current status of our analysis of nucleon structure observables including isovector charges and twist-2 matrix elements as well as the nucleon mass. Results are computed on a large set of CLS $N_f=2+1$ gauge ensembles with…
A simplified tight-binding description of the electronic structure is often necessary for complex studies of surfaces of transition metal compounds. This requires a self-consistent parametrization of the charge redistribution, which is not…
Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…
The principle and the efficiency of the Monte Carlo transfer-matrix algorithm are discussed. Enhancements of this algorithm are illustrated by applications to several phase transitions in lattice spin models. We demonstrate how the…
Nanoscale metallic inclusions (NMIs) are commonly observed within oxide scales formed during high-temperature oxidation, revealing the existence of chemical and electronic heterogeneity beyond conventional corrosion theories that assume…
We exploit the separation of scales in weakly-bound nuclei to compute E2 transitions and electric form factors in a Halo EFT framework. The relevant degrees of freedom are the core and the halo neutron. The EFT expansion is carried out in…
The attachment of semiconducting nanoparticles to carbon nanotubes is one of the most challenging subjects in nanotechnology. Successful high coverage attachment and control over the charge transfer mechanism and photo-current generation…
The evolution toward sixth-generation (6G) wireless networks demands high-performance transceiver architectures capable of handling complex and dynamic environments. Conventional orthogonal frequency-division multiplexing (OFDM) receivers…
Ca$_2$FeMnO$_6$ (CFMO) double perovskite was studied using first principles density functional theory and tight-binding (TB) Hamiltonian modeling using extended Hubbard model. We have shown by electronic structure analysis that charge- and…
We employ reduced density-matrix functional theory in the calculation of the fundamental gap of open-shell systems. The formula for the calculation of the fundamental gap is derived with special attention to the spin of the neutral and the…
The electronic transport of monolayer graphene devices is studied before and after \emph{in situ} deposition of a sub-monolayer coating of osmium adatoms. Unexpectedly, and unlike all other metallic adatoms studied to date, osmium adatoms…