Related papers: Bonding Character as a Descriptor for Huang-Rhys F…
A description of electron-phonon coupling at a defect or impurity is essential to characterizing and harnessing its functionality for a particular application. Electron-phonon coupling limits the amount of useful light produced by a…
Huang-Rhys (HR) factor, a dimensionless factor that characterizes electron-phonon coupling, has been extensively employed to investigate material properties in various fields. In the same spirit, we present a quantity called polaritonic HR…
Hadron form factors are calculated using the Lorentz contracted wave functions, determined in the arbitrary dynamical scheme with the instantaneous interaction. It is shown that the large $Q$ asymptotics of the form factors is defined by…
Quantum emitters in hexagonal boron nitride (hBN) have gained significant attention due to a wide range of defects that offer high quantum efficiency and single-photon purity at room temperature. Most theoretical studies on hBN defects…
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…
Hexagonal boron nitride (hBN) has recently emerged as a fascinating platform for room-temperature quantum photonics due to the discovery of robust visible light single-photon emitters. In order to utilize these emitters, it is necessary to…
Quantum emitters based on atomic defects in layered hexagonal Boron Nitride (hBN) have emerged as promising solid state 'artificial atoms' with atom-like photophysical and quantum optoelectronic properties. Similar to other atom-like…
We present high-precision spectroscopy of the ground-state hyperfine structure of HD$^+$ at 4~T. We determine the bound-electron $g$ factor, $g_{e,\mathrm{bound}} = -2.002\,278\,540\,96(40)$, to a relative uncertainty of…
The electromagnetic and axial form factors of the nucleon and its lowest positive parity excitations, the Delta(1232) and the N*(1440), are calculated with constituent-quark models that are specified by simple algebraic representations of…
We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or 'flavors' of…
Quantum emitters in two-dimensional hexagonal boron nitride (h-BN) have generated significant interest due to observations of ultra-bright emission made at room temperature. The expectation that solid-state emitters exhibit broad…
We consider a model Hamiltonian for a dimer including all the electronic one- and two-body terms consistent with a single orbital per site, a free Einstein phonon term, and an electron-phonon coupling of the Holstein type. The bare…
The excited electronic states involved in the optical cycle preparation of a pure spin state of the negatively charged NV-defect in diamond are calculated using the HSE06 hybrid density functional and variational optimization of the…
Negatively charged boron vacancy (VB-) centers in hexagonal boron nitride (hBN) are promising spin defects in a van der Waals crystal. Understanding the spin properties of the excited state (ES) is critical for realizing dynamic nuclear…
We calculate the bound-electron $g$ factor for a wide range of rovibrational states of the molecular hydrogen ions H$_2^+$ and HD$^+$. Relativistic and QED corrections of orders up to $\alpha^5$ are taken into account. All contributions are…
Extracting relevant information from atomistic simulations relies on a complete and accurate characterization of atomistic configurations. We present a framework for characterizing atomistic configurations in terms of a complete and…
We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of…
Key properties of nine possible defect sites in hexagonal boron nitride (h-BN) are predicted using density-functional theory and are corrected by applying results from high-level ab initio calculations. Observed h-BN electron-paramagnetic…
The recently discovered spin-active boron vacancy (V$_\text{B}^-$) defect center in hexagonal boron nitride (hBN) has high contrast optically-detected magnetic resonance (ODMR) at room-temperature, with a spin-triplet ground-state that…
Electron spin states of solid-state defects such as Nitrogen- and Silicon-vacancy {\em color centers} in diamond are a leading quantum-memory candidate for quantum communications and computing. Via open-quantum-systems modeling of…