MgO
No mentions found
This entity hasn't been tracked yet, or Iris is still building its knowledge base.
Related Articles from SNS
Excited States from Restricted Open Shell Plane-Wave DFT
Announce Type: replace Abstract: Variational excited-state density functional theory (DFT) enables the calculation of excited states at a cost comparable to ground-state calculations, but single-configuration approaches often suffer from spin contamination. We implement restricted open-shell Kohn-Sham (ROKS) DFT, which recovers spin-pure singlet excitation energies via the variational minimization of a weighted combination of mixed-spin and triplet configurations, within the plane-wave...
Sub-cycle field-driven dynamical Berry phase in solids
Announce Type: cross Abstract: In quantum mechanics, a wavepacket acquires a geometric phase, known as the Berry phase, as it evolves along a closed trajectory in parameter space. In condensed matter systems, the Berry phase underlies a broad range of phenomena, including the anomalous Hall effect, orbital magnetism, and electric polarization. However, in centrosymmetric materials possessing time-reversal (TR) symmetry, its manifestation is suppressed and effectively vanishes.