Related papers: The diabatic valence-hole concept
The electronic structure of the ICl+ molecular ion is investigated by using high-level multireference configuration interaction (MRCI) method. To improve computational accuracy, Davidson corrections, spin-orbit coupling (SOC), and…
We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-MCSCF) followed by internally contracted Multi-Reference…
The possibility of electron attachment to the valence $^{3}\Pi$ state of CO is examined using an {\it ab initio} bound-state multireference configuration interaction approach. The resulting resonance has $^{4}\Sigma^{-}$ symmetry; the…
Point defects in silicon carbide (SiC), particularly the negatively-charged silicon vacancy ($\mathrm{V_{Si}^{-}}$) in 4H-SiC, are leading candidates for scalable quantum technologies due to their favorable spin-optical properties and…
Analytical formulas for the excitation energies as well as for the electric quadrupole reduced transition probabilities in the ground, beta and gamma bands were derived within the coherent state model for the near vibrational and well…
The energy spectra of transition metal dichalcogenides are primarily influenced by the and orbitals. This results in a three-band model characterized by strong spin-orbit interaction. Investigating these bands using a projection into a…
Using exact numerical techniques we investigate the nature of excitonic (electron-hole) bound states and the development of exciton coherence in the one-dimensional half-filled extended Falicov-Kimball model. The ground-state phase diagram…
Four identical spinless bosons with purely attractive two-body short-range interactions and repulsive three-body interactions under external spherically symmetric harmonic confinement are considered. The repulsive three-body potential…
The alpha cluster states of 16C are investigated by using the antisymmetrized molecular dynamics. It is shown that two different types of alpha cluster states exist: triangular and linear-chain states. The former has an approximate…
Elucidating the phase diagram of lattice gauge theories with fermionic matter in 2+1 dimensions has become a problem of considerable interest in recent years, motivated by physical problems ranging from chiral symmetry breaking in…
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…
We consider the problem of engineering the two-excitation Dicke state $|D^{3}_{2}\rangle$ in a three-qubit system with all-to-all Ising-type qubit-qubit interaction, which is also subject to global transverse (Zeeman-type) control fields.…
A new formalism to calculate electronic states of vacancies in diamond has been developed using many-body techniques.This model is based on prevoius molecular models but does not use configuration interaction and molecular orbital…
We report on a valence bond projector Monte Carlo simulation of the cubic lattice quantum Heisenberg model with additional higher-order exchange interactions in each unit cell. The model supports two different valence bond solid ground…
A theoretical model for understanding photomagnetism in the heptanuclear complex $[Mo(IV)(CN)_2(CN-CuL)_6]^{8+}$ perchlorate is developed. It is a many-body model involving the active orbitals on the transition metal ions. The model is…
We present a nucleus-dependent valence-space approach for calculating ground and excited states of nuclei, which generalizes the shell-model in-medium similarity renormalization group to an ensemble reference with fractionally filled…
We give a quantum chemical description of bridge photoisomerization reaction of green fluorescent protein (GFP) chromophores using a representation over three diabatic states. Bridge photoisomerization leads to non-radiative decay, and…
Upon ionization of an atom or a molecule, another electron (or more) can be simultaneously excited. These concurrently generated states are called "satellites" (or shake-up transitions) as they appear in ionization spectra as higher-energy…
Although self-consistent multi-configuration methods have been used for decades to address the description of atomic and molecular many-body systems, only a few trials have been made in the context of nuclear structure. This work aims at…
When a quantum system is driven adiabatically through a parametric cycle in a degenerate Hilbert space, the state would acquire a non-Abelian geometric phase, which is stable and forms the foundation for holonomic quantum computation (HQC).…