Optical properties of neutral F centers in bulk MgO with density matrix embedding
The optical spectra of neutral oxygen vacancies (F0 centers) in the bulk MgO lattice are
investigated using density matrix embedding theory. The impurity Hamiltonian is solved with …
investigated using density matrix embedding theory. The impurity Hamiltonian is solved with …
Accurate Excitation Energies of Point Defects from Fast Particle–Particle Random Phase Approximation Calculations
We present an efficient particle–particle random phase approximation (ppRPA) approach
that predicts accurate excitation energies of point defects, including the nitrogen-vacancy …
that predicts accurate excitation energies of point defects, including the nitrogen-vacancy …
Performance of periodic EOM-CCSD for bandgaps of inorganic semiconductors and insulators
We calculate bandgaps of 12 inorganic semiconductors and insulators composed of atoms
from the first three rows of the Periodic Table using periodic equation-of-motion coupled …
from the first three rows of the Periodic Table using periodic equation-of-motion coupled …
Decoherence of solid-state spin qubits: a computational perspective
The usefulness of solid-state spins in quantum technologies depends on how long they can
remain in a coherent superposition of quantum states. This Colloquium discusses how first …
remain in a coherent superposition of quantum states. This Colloquium discusses how first …