Related papers: An orthogonal electronic state view on charge delo…
In this work, we perform a careful study of an special arrangement of coupled systems that consists of two external harmonic oscillators weakly coupled to an arbitrary network (data bus) of strongly interacting oscillators. Our aim is to…
Hydrogen-bond networks govern molecular structure and function across chemistry, biology and materials science, yet their deterministic control at the atomic scale remains a central challenge (1-9).Here, we directly visualize how an…
Quantum state transfer between distant nodes is at the heart of quantum processing and quantum networking. Stimulated by this, we propose a scheme where one can highly achieve quantum state transfer between sites in a cavity quantum…
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…
We consider a model Hamiltonian for a dimer including all the electronic one- and two-body terms consistent with a single orbital per site, a free Einstein phonon term, and an electron-phonon coupling of the Holstein type. The bare…
The charge state of an ion provides a simplified electronic picture of the bonding in compounds, and heuristically explains the basic electronic structure of a system. Despite its usefulness, the physical and chemical definition of a charge…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
Crystallographic shear phases of niobium oxide form an interesting family of compounds that have received attention both for their unusual electronic and magnetic properties, as well as their performance as intercalation electrode materials…
We have proposed several 1D and 2D electronic models with the exact ground state. The ground state wave function of these models is represented in terms of "singlet bond" functions consisting of homopolar and ionic configurations. The…
We investigate to what extent a suitably chosen system Hamiltonian can counteract local dissipative processes and preserve entanglement in the stationary state. The results determine prospects and limitations of dissipative state…
In this work the role that charge delocalization plays in the non-linear optical response of ionic liquids is evaluated. The first hyperpolarizability for the non-linear process of second harmonic generation (SHG) and second…
In this thesis, we focus on the energetic analysis within autonomous quantum systems. To this aim, we propose a novel and general formalism for a dynamic description of the energy exchanges between interacting subsystems. From the Schmidt…
A theoretical framework incorporating atomic-level interfacial details is derived to include the electronic structure of buried interfaces and describe the behavior of charge carriers in heterostructures in the presence of finite…
Electron transfer processes are ubiquitous in chemistry and of great importance in many systems of biological and commercial interest. The ab-initio description of these processes remains a challenge in theoretical chemistry, partly due to…
We introduce a theory that exposes the fundamental and previously overlooked connection between the correlation among electrons and the degree of quantum coherence of electronic states in matter. For arbitrary states, the effects only…
The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring…
A systematic study of energy spectra throughout the rare-earth region (even-even nuclei from $_{58}$Ce to $_{74}$W) is carried out in the framework of the interacting boson model (IBM), leading to an accurate description of the…
In this paper, a new approach for constructing Lagrangians for driven and undriven linearly damped systems is proposed, by introducing a redefined time coordinate and an associated coordinate transformation to ensure that the resulting…
High control in the preparation and manipulation of states is an experimental and theoretical important task in many quantum protocols. Shortcuts to adiabaticity methods allow to obtain desirable states of a adiabatic dynamics but in short…
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs) decomposes the interaction energy between molecules into physically interpretable components like geometry distortion, frozen interactions,…