Related papers: The diabatic valence-hole concept
We present an ab initio study of the HeH$^+$ molecule. Using the quantum chemistry package MOLPRO and a large adapted basis set, we have calculated the adiabatic potential energy curves of the first 20 $^1 \Sigma^+$, 19 $^3\Sigma^+$, 12…
Most semiconductors, in particular III-V compounds, have a complex valence band structure near the band edge, due to degeneracy at the zone center. One peculiar feature is the warping of the electronic dispersion relations, which are not…
Single-layer quantum dot gate potential causes type-II band alignment, i.e. electrostatically confines holes and repels electrons, or vice versa. Hence, the confinement of excitons in gated type II quantum dots involves a delicate balance…
The molecule-like structure of the C isotopes (A=12, 14, 16) is investigated using a microscopic $\alpha+\alpha+\alpha+n+n+\cdot \cdot \cdot$ model. The valence neutrons are classified based on the molecular-orbit (MO) model, and both…
Non-adiabatic quantum effects, often experimentally observed in semiconductors nano-devices such as single-electron pumps operating at high frequencies, can result in undesirable and uncontrollable behaviour. However, when combined with the…
Recent high-precision $e^+e^-\to c\bar{c}$ data from the BESIII and Belle are highly useful to understand vector charmonium ($\psi$) pole structures and puzzling lineshapes due to the exotic hadron candidates $Y$. We thus perform a global…
The existence of polyexcitons, the $N$-body complexes of excitons for $N > 2$ in 3D bulk systems, has been controversial for more than 40 years since its first theoretical suggestion. We investigated the stability of fundamental excitonic…
A realistic two-center shell model for fusion is proposed, which is based on two spherical Woods-Saxon potentials and the potential separable expansion method. This model describes the single-particle motion in a fusing system. A technique…
A three-body model of $^{14}$C+n+n is applied to study the energy spectrum and the hindered $E$2 transition in $^{16}$C. A realistic two-nucleon potential is used for the valence neutrons. Both spin singlet and triplet components for the…
Deep defects in wide band gap semiconductors have emerged as leading qubit candidates for realizing quantum sensing and information applications. Due to the spatial localization of the defect states, these deep defects can be considered as…
We propose a new exactly solvable model of strongly correlated electrons. The model is based on a $d$-$p$ model of the CuO$_2$ plane with infinitely large repulsive interactions on Cu-sites, and it contains additional correlated-hopping,…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
The silicon-vacancy (SiV) and nitrogen-vacancy (NV) centers in diamond are commonly regarded as prototypical defects for solid-state quantum information processing. Here we show that when silicon and nitrogen are simultaneously introduced…
We develop a correlated-electron minimal model for the normal state of charged phenanthrene ions in the solid state, within the reduced space of the two lowest antibonding molecular orbitals of phenanthrene. Our model is general and can be…
Vibrational energies and wave functions of the triplet state of the H3+ ion have been determined. In the calculations, the ground and first excited triplet electronic states are included as well as the non-Born-Oppenheimer coupling between…
The conventional technique for solving the equations of quantum chemistry (of solid state) is extended unconventionally to the structures possessing certain symmetries. This proposal concerns changing the way for selection of occupied…
The nitrogen-vacancy (NV) center in diamond is of high importance in quantum information processing applications which relies on the efficient optical polarization of its electron spin. However, the full optical spinpolarization process, in…
We report the failure of coupled-cluster valence-bond (CCVB) theory with two-pair configurations [J. Chem. Phys. 2009, 130, 084103 (2009)] for open-shell (OS) spin-frustrated systems where including three-pair configurations is necessary to…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
We performed a diabatization of the mutually perturbed $1^1\Pi$ and $2^1\Pi$ states of KRb based on both electronic structure calculation and direct coupled-channel deperturbation analysis of experimental energies. The potential energy…