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Density-matrix renormalization group is used to study the pairing when both of electron-electron and electron-phonon interactions are strong in the Holstein-Hubbard model at half-filling in a region intermediate between the adiabatic…
We investigate confinement-induced resonances in a system composed by a tightly trapped ion and a moving atom in a waveguide. We determine the conditions for the appearance of such resonances in a broad region -- from the "long-wavelength"…
The bonding mechanism of ethene to a nickel or palladium center is studied by the density matrix renormalization group algorithm, the complete active space self consistent field method, coupled cluster theory, and density functional theory.…
We study the plasmonic properties of arrays of atomic chains which comprise noble (Cu, Ag, and Au) and transition (Pd, Pt) metal atoms using time-dependent density-functional theory. We show that the response to the electromagnetic…
Few-layer graphene systems come in various stacking orders. Considering tight-binding models for electrons on stacked honeycomb layers, this gives rise to a variety of low-energy band structures near the charge neutrality point. Depending…
The electronic state around a single vacancy in silicon crystal is investigated by using the Green's function approach. The triply degenerate charge states are found to be widely extended and account for extremely large elastic softening at…
In this work, the effect of amino acid environment on the nucleobase-centered anion radical shape resonances is investigated by employing uracil as a model system for pyrimidine base in RNA. Anionic uracil-glycine complexes have been used…
We have studied the effect of zwitterionic form of the amino acid on the electron attachment to DNA using thymine glycine as a model system. The electron attachment to thymine in the presence of glycine takes place through a "doorway…
Electron-phonon interactions (EPIs) represent a fundamental cornerstone of condensed matter physics, commanding persistent attention due to their pivotal role in driving novel quantum phenomena within low-dimensional materials. Here, we…
The search of new means of generating and controlling topological states of matter is at the front of many joint efforts, including bandgap engineering by doping and light-induced topological states. Most of our understading, however, is…
We study the electronic structure of graphene with a single substitutional vacancy using a combination of the density-functional, tight-binding, and impurity Green's function approaches. Density functional studies are performed with the…
Twisted graphene bilayers show a complex electronic structure, further modified by interaction effects. The main features can be obtained from effective models, which make use a few phenomenological parameters. We analyze the influence of…
We consider atoms or molecules coupled to the quantized electromagnetic radiation field in a dipole approximation. We show the existence of ground states and resonance states in situations where the eigenvalues are degenerate and protected…
Recent ultrafast experiments have implicated that intrachain base-stacking rather than base-pairing mediate the fate and transport of photoexcited species in DNA chains. Here use an $SU(2)\otimes SU(2)$ lattice model which incorporates both…
We have studied electron-induced ion-pair dissociation dynamics of CO using the state-of-art velocity map imaging technique in combination with a time-of-flight-based two-field mass spectrometer. Extracting the characteristics for O$^-$/CO…
We have analyzed the low-energy electron attachment to wobble base pairs using the equation motion coupled cluster method and extended basis sets. A doorway mechanism exists for the attachment of the additional electron to the base pairs,…
The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…
We have carried out a density functional study of unoccupied, resonance states in a single Au atom, dimers, a trimer and infinite Au chains on the NiAl(110) surface. Two inequivalent orientations of the ad-chains with substantially…
Nonlinear wave--coupling is studied in a multi-species degenerate astrophysical plasma consisting of two electron species (at different temperatures): a highly degenerate main component plus a smaller classical relativistic flow immersed in…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…