Related papers: The relationship between structure and excited-sta…
We construct a class of exact ground states of three-dimensional periodic Anderson models (PAMs) -- including the conventional PAM -- on regular Bravais lattices at and above 3/4 filling, and discuss their physical properties. In general,…
Accounting for Coriolis mixing of experimentally known rotational bands with $K^{\pi}< 3^+$, non-adiabatic effects in energy and electric characteristics of excited states are investigated, within phenomenological model. The energy and wave…
We study the ground-state properties of one-dimensional mixtures of bosonic and fermionic atoms resonantly coupled to fermionic Feshbach molecules. When the particle densities of fermionic atoms and Feshbach molecules differ, the system…
Rydberg atoms are used in a wide range of applications due to their peculiar properties like strong dipolar and van der Waals interactions. The choice of Rydberg state has a huge impact on the strength and angular dependence of the…
Two dimensional materials are important for electronics applications. A natural way for electronic structure engineering on two dimensional systems is on-plane chemical functionalization. Based on density functional theory, we study the…
Atomistic electronic structure calculations are performed to study the coherent inter-dot couplings of the electronic states in a single InGaAs quantum dot molecule. The experimentally observed excitonic spectrum [12] is quantitatively…
We elaborate on unconventional electronic structure methods based on geminals and their potential to advance the rapidly developing field of organic photovoltaics (OPV). Specifically, we focus on the computational advantages of…
Heterostructuring provides different ways to manipulate the orbital degrees of freedom and to tailor orbital occupations in transition metal oxides. However, the reliable prediction of these modifications remains a challenge. Here, we…
By correlating only the 1-particle states occupied in the reference determinant the conventional design for the single-reference R12/F12 explicitly-correlated methods biases them towards the ground state description thereby making treatment…
Molecular crystals are a prototypical class of van der Waals (vdW) bound organic materials with excited state properties relevant for optoelectronics applications. Predicting the structure and excited state properties of molecular crystals…
We studied the electronic and the structural properties of amino acids (alanine, glycine, and histidine) attached to graphene oxide (GO) by peptide bonding, via plane wave pseudopotential total-energy calculations within the local spin…
The link between changes in the material crystal structure and its mechanical, electronic, magnetic, and optical functionalities - known as the structure-property relationship - is the cornerstone of the contemporary materials science…
We study fermionic pairing in an ultracold two-component gas of $^6$Li atoms by observing an energy gap in the radio-frequency excitation spectra. With control of the two-body interactions via a Feshbach resonance we demonstrate the…
Unlike the ferropnictide superconductors, which crystallize in a tetragonal crystal structure, binary FeAs forms in an orthorhombic crystal structure, where the local atomic environment resembles a highly distorted variant of the FeAs4…
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…
In this work, we investigated the influence of base pairing and {\pi}-{\pi} stacking interactions on electron attachment induced shape resonances in the adenine-thymine (AT) base pair. Resonance positions and widths are computed using a…
The densities of states are evaluated for very short chain molecules made up of overlapping monomers, using a model which has previously been shown to produce helical structure. The results of numerical calculations are presented for…
Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic band gaps,…
In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is…
Collective excited states form in organic two-dimensional layers through the Coulomb coupling of the molecular transition dipole moments. They manifest as characteristic strong and narrow peaks in the excitation and emission spectra that…