Related papers: The relationship between structure and excited-sta…
The quantum chemistry community has developed analytic forces for approximate electronic excited states to enable walking on excited state potential energy surfaces (PES). One can thereby computationally characterize excited state minima…
By using long-range interacting polygons, we experimentally probe the coupling between particle shape and long-range interaction. For two typical space-filling polygons, square and triangle, we find two types of coupling modes that…
Optomechanical systems close to their quantum ground state and nonlinear nanoelectromechanical systems are two hot topics of current physics research. As high-reflectivity and low mass are crucial features to improve optomechanical coupling…
The band structure of Ca_3PbO, which possesses a three-dimensional massive Dirac electron at the Fermi energy, is investigated in detail. Analysis of the orbital weight distributions on the bands obtained in the first-principles calculation…
We use the density functional theory and lattice dynamics calculations to investigate the properties of potassium superoxide KO$_2$ in which spin, orbital, and lattice degrees of freedom are interrelated and determine the low-temperature…
Transition metal doping is commonly used for altering the properties of solid-state materials to suit applications in science and technology. Partially filled $d$-shells of transition metal atoms lead to electronic states with diverse…
The facile synthesis and electronic properties of two-dimensional hybrid organic-inorganic perovskites (2D HOIPs) make these self-assembled systems an important class of energy materials. The basic building blocks of these materials include…
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop…
An excitonic method proper to study conjugated oligomers and polymers is described and its applicability tested on the ground state and first excited states of trans-polyacetylene, taken as a model. From the Pariser-Parr-Pople Hamiltonian,…
We scrutinize the performance of different variants of equation of motion coupled cluster (EOM-CC) methods to predict electronic excitation energies and excited state potential energy surfaces in closed-shell actinide species. We focus our…
We present an ab-initio study of the hybridization of localized surface plasmons in a metal nanoparticle dimer. The atomic structure, which is often neglected in theoretical studies of quantum nanoplasmonics, has a strong impact on the…
Using the complex scaling and the stabilization method combined with the stochastic variational approach, we have shown that there are narrow resonance states in two-dimensional three particle systems of electrons and holes interacting via…
In this paper we analyze the band-structure of two-dimensional (2D) halide perovskites by considering structures related to the simpler case of the series, (BA)$_2$PbI$_4$, in which PbI$_4$ layers are intercalated with butylammonium…
Based on density functional theory calculations, the structural and electronic properties of polythiophene in periodic and oligomer forms have been investigated. In particular, the effects of Li or Cl adsorption onto a monolayer and Li or…
Electromagnetic transitions from deformed structures based on $\alpha$ configurations or on heavier clusters are discussed, drawing the link between multiparticle-multihole excited bands and cluster structures. Enhanced E2 and E1…
The ground and excited state electronic structure of the molecular photoswitches quadricyclane and norbornadiene is examined qualitatively and quantitatively. A new custom basis set is introduced, optimised for efficient yet accurate…
We demonstrate that HOTIs with the quantization of the quadrupole moments can be realized in the two-dimensional elastic phononic crystals (PnCs). Both one-dimensional (1D) topological edge states and zero-dimensional (0D) topological…
We report accurate numerical studies of excited state orderings in long hypothetical pi-conjugated oligomers in which the hydrogen atoms of trans-polyacetylene are replaced with conjugated sidegroups, within modified Hubbard models. There…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…
This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the…