This paper reports the first variationally based predictions of the lowest excited state in
diamond (Γ 25′→ Γ 15) in the unrelaxed (optical) and structurally relaxed (thermal) …

Despite the fact that most quantum chemistry basis sets are designed for accurately
modeling valence chemistry, these general-purpose basis sets continue to be widely used to …

This paper reports the energies and charge and spin distributions of both the vertically
excited and fully relaxed GR1 states of the neutral singlet vacancy in diamond obtained from …

The atomic and electronic structure as well as vibrational and dielectric properties (including
first calculations of loss tangent, tan δ, related with lattice vibrations) of diamond containing …

The density functional theory (DFT) method, in combination with the cluster approach, has
been utilized to investigate a series of paramagnetic interstitial defects in diamond with an …

This paper reports the energies and charge and spin distributions of the mono-substituted N
defects, N0s, N+ s, N− s and Ns-H in diamonds from direct Δ-SCF calculations based on …

This paper reports the energies and charge and spin distributions of the low-lying excited
states in singlet and triplet N 2 V defects in diamond from direct Δ-SCF calculations based …

The radiation-induced optical absorption at 1.5–5.5 eV (up to the beginning of fundamental
absorption) has been analyzed in CVD diamond disks exposed to 231-MeV 132Xe ions with …