Related papers: The diabatic valence-hole concept
Despite the long history of spectroscopic studies of the C$_2$ molecule, fundamental questions about its chemical bonding are still being hotly debated. The complex electronic structure of C$_2$ is a consequence of its dense manifold of…
The global potential energy surfaces of the first six singlet electronic states of CO$_2$, 1---3$^1/!A'$ and 1---3$^1/!A"$ are constructed using high level ab initio calculations. In linear molecule, they correspond to…
We develop here a theory of the electronic properties of a finite number of valence holes in gated WSe$_2$ quantum dots, considering the influence of spin, valley, electronic orbitals, and many-body interactions. The single-particle wave…
We consider the quantum entanglement of the electronic and vibrational degrees of freedom in molecules with a tendency towards double welled potentials using model coupled harmonic diabatic potential-energy surfaces. The von Neumann entropy…
We present a valence transition model for electron- and hole-doped cuprates, within which there occurs a discrete jump in ionicity Cu$^{2+} \to$ Cu$^{1+}$ upon doping, at or near optimal doping in the electron-doped compounds and at the…
Within the present noisy intermediate-scale quantum-computing era, hybrid quantum-classical-processor algorithms have emerged as promising avenues for tackling electronic-structure eigenproblems. Among them, the so-called…
The negatively charged nitrogen-vacancy center in diamond is a prototype photoluminescent point defect spin qubit with promising quantum technology applications, enabled by its efficient optical spin polarization and readout. Its low-lying…
We have calculated the conduction-to-conduction and valence-to-valence absorption spectrum of bound states in (In,Ga)As/GaAs quantum dots charged with up to three electrons or holes. Several features emerge: (i) In pure (non-alloyed)…
The combination of configuration interaction and many-body perturbation theory methods (CI+MBPT) is extended to non-perturbatively include configurations with electron holes below the designated Fermi level, allowing us to treat systems…
Diamond is a solid-state platform to develop quantum technologies, but it has been a long-standing problem that the current understanding of quantum states in diamond is mostly limited to single-electron pictures. Here, we combine the full…
We demonstrate the coexistence of pseudospin- and valley-Hall-like edge states in a photonic crystal with $C_{3v}$ symmetry, which is composed of three interlacing triangular sublattices with the same lattice constants. By tuning the…
Transition metal dichalcogenide-based moire superlattices exhibit very strong electron-electron correlations, thus giving rise to strongly correlated quantum phenomena such as generalized Wigner crystal states. Theoretical studies predict…
We consider the Hubbard chain in a magnetic field and chemical potential. We introduce a pseudohole basis where all states are generated from a single reference vacuum. This allows the evaluation for all sectors of Hamiltonian symmetry of…
We propose a feasible scheme to implement a universal set of quantum gates based on geometric phases and superadiabatic quantum control. Consolidating the advantages of both strategies, the proposed quantum gates are robust and fast. The…
We develop the theory for shallow-core to valence excitations when the multiplet spread is larger than the core-hole attraction, e.g., if the core and valence orbitals have the same principal quantum number. This results in a cross-over…
In order to discuss the exciton fine-structure of transition-metal dichalcogenides mono-layers, excitons are first defined in the subspace of electron- and hole states, including the lowest conduction band (LCB) and the uppermost valence…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
At present, several models for quantum computation have been proposed. Adiabatic quantum computation scheme particularly offers this possibility and is based on a slow enough time evolution of the system, where no transitions take place. In…
Based on a simplest molecular orbital theory of H$_{2}^{+}$, a three-parameter model potential function is proposed to describe ground-state diatomic systems with closed-shell and/or S-type valence-shell constituents over a significantly…
The energy levels and optical transitions of tetrahedral core/shell InP/ZnSe quantum dots (QDs) are investigated by means of multi-band k$\cdot$p theory. Despite the $\overline{T}_d$ symmetry relaxing spherical selection rules, the…