Related papers: The diabatic valence-hole concept
Photodissociation is one of the main destruction pathways for dicarbon (C$_{2}$) in astronomical environments such as diffuse interstellar clouds, yet the accuracy of modern astrochemical models is limited by a lack of accurate…
We present a theoretical model of composite excitonic states in doped semiconductors. Many-body interactions between a photoexcited electron-hole pair and the electron gas are integrated into a computationally tractable few-body problem,…
The cross-shell excited states of $^{34}$Si have been investigated via $\beta$-decays of the $4^-$ ground state and the $1^+$ isomeric state of $^{34}$Al. Since the valence protons and valence neutrons occupy different major shells in the…
The intersystem crossing (ISC) is an important process in many solid-state atomlike impurities. For example, it allows the electronic spin state of the nitrogen-vacancy (NV) center in diamond to be initialized and read out using optical…
Two-dimensional moir\'e materials provide a versatile platform to explore phase transitions in strongly correlated systems. Using scanning tunneling microscopy (STM) we have imaged the density-driven melting of generalized Wigner crystals…
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…
The electronic and optical properties of self-trapped holes in kappa-phase orthorhombic Ga2O3 in conjunction with isoelectronic and acceptor dopants were studied using hybrid density functional theory. Hole trapping was found to be…
We investigate a diabatization procedure that localizes charges (in real space) and localizes spins (in spin space) for open-shell systems that exhibit charge transfer in the presence of spin-orbit coupling. The procedure is applied to a…
The states of two electrons in tunnel-coupled semiconductor quantum dots can be effectively described in terms of a two-spin Hamiltonian with an isotropic Heisenberg interaction. A similar description needs to be generalized in the case of…
Nitrogen-vacancy (NV) centers in diamond have become an important tool for quantum technologies. All of these applications rely on long coherence times of electron and nuclear spins associated with these centers. Here, we study the energy…
We present a unified variational treatment of the magnetic dipole matrix elements, Einstein coefficients and line strength for general open-shell diatomic molecules in the general purpose diatomic code Duo. Building on previous work in…
The positively charged nitrogen vacancy (NV+) centre in diamond has been traditionally treated as a dark state due to the experimental lack of an optical signature. Recent computational studies have shown that it is possible for the NV+…
We investigate coherent and incoherent tunneling phenomena in conditions of crossing diabatic potentials. We consider a model of two crossing parabolic diabatic potentials with an independent of coordinates constant adiabatic coupling. As a…
Tracking the complex non-adiabatic transitions in far-ultraviolet photodissociation demands highly accurate diabatic potential energy matrices (PEMs) across numerous excited states. To address this, we introduce a fully automated…
The one-photon absorption cross section of nanocrystals (NCs) of the inorganic perovskite CsPbBr$_{3}$ is studied theoretically using a multiband $\mathbf{k}\cdot\mathbf{p}$ envelope-function model combined with a treatment of intercarrier…
We propose a fully quantum-mechanical method of treating four-body nuclear breakup processes in scattering of a projectile consisting of three constituents, by extending the continuum-discretized coupled-channels method. The three-body…
Quantum spin-lattice systems in low dimensions exhibit a variety of interesting zero-temperature phases, some of which show non-classical (i.e., non-magnetic) long-range orders, such as dimer or trimer valence-bond order. These…
Large scale shell model calculations, with dimensions reaching 10**9, are carried out to describe the recently observed deformed (ND) and superdeformed (SD) bands based on the first and second excited 0+ states of 40-Ca at 3.35-MeV and…
Quantum dots in silicon are promising candidates for implementation of solid-state quantum information processing. It is important to understand the effects of the multiple conduction band valleys of silicon on the properties of these…
We present a theory of interacting valence holes in a gate-defined one-dimensional quantum channel in a single layer of a transition metal dichalcogenide material WSe$_2$. Based on a microscopic atomistic tight-binding model and…