Related papers: Exe.py: Ab initio fine structure parameters for tr…
Point defects in diamond are of high interest as candidates for realizing solid state quantum bits, bioimaging agents, or ultrasensitive electric or magnetic field sensors. Various artificial diamond synthesis methods should introduce…
We investigate the impact of quantum vibronic coupling on the electronic properties of solid-state spin defects using stochastic methods and first principles molecular dynamics with a quantum thermostat. Focusing on the negatively charged…
Studying the nature and consequences of electron-phonon interaction in manganites is an area of intense ongoing research. Here, in an attempt to model charge and orbital ordering in manganites displaying C-type antiferromaganetism, we study…
The unavoidable presence of vibrations in solid-state devices can drastically modify the expected electron spin resonance (ESR) absorption spectrum in magnetically active systems. In this work, we model the effect of phonons and temperature…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
Collective interactions between localized electronic excitations and the crystal lattice are central to many emergent phenomena in materials, including ferroelectricity and quantum magnetism. Despite its importance, the scaling behavior of…
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…
The electron-phonon interaction in $C_{70}$ anions is studied by making use of a lattice relaxation approach. We find there exists a Jahn-Teller effect in $C_{70}^{3-}$ system, due to an extra electron being doped to the double degenerate…
Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level computed from these simulations need to be corrected to remove the…
Applications of negatively charged nitrogen-vacancy center in diamond exploit the center's unique optical and spin properties, which at ambient temperature, are predominately governed by electron-phonon interactions. Here, we investigate…
We consider finite-k electron-phonon coupling appropriate for a superconductor with a very short coherence length and local intersite pairs. From group theoretical analyis we find that phonons with nonzero k can couple to degenerate…
Using a controlled analytic treatment, we derive a model that generically describes cooperative strong electron-phonon interaction (EPI) in one-band and two-band Jahn-Teller (JT) systems. The model involves a {\em next-nearest-neighbor}…
This paper reviews recent experimental and theoretical developments of the dynamic Jahn-Teller effect-driven phenomena in heavy transition metal-based spin-orbit Mott insulators. In cubic $4d/5d$ transition metal compounds, the spin,…
The effect of epitaxial strain on structural, magnetic and electronic properties of BaFeO 3 per- ovskite oxide are investigated from first principles calculations, using the Density Functional The- ory (DFT) plus the Hubbard approach…
The neutral silicon--vacancy (SiV$^{0}$) center in diamond combines inversion symmetry with optical emission, making it a robust quantum emitter resilient to stray electric fields. Using first-principles density-functional theory, we…
In recent years, the negatively charged group-IV--vacancy defects in diamond, labeled as G4V(-) or G4V centers, have attracted significant attention in quantum information processing. In this study, we investigate the magneto-optical…
We develop a framework for computing light dark matter direct detection rates through single phonon and magnon excitations via general effective operators. Our work generalizes previous calculations focused on spin-independent interactions…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
Hexagonal boron nitride (h-BN) has been recently found to host a variety of quantum point defects, which are promising candidates as single-photon sources for solid-state quantum nanophotonics applications. Most recently, optically…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…