## Abstract A modified regional selfโinteraction correction (mRSIC) method is proposed for obtaining accurate coreโexcitation energies in timeโdependent density functional theory (TDDFT) calculations. The mRSIC method is an improvement of the RSIC method (Tsuneda et al. J Comput Chem 2003, 24, 1592
core-level spectroscopies and core-excited state density-functional calculations
โ Scribed by Carniato, S.; Gallet, J.-J.; Rochet, F.; Dufour, G.; Bournel, F.; Rangan, S.; Verdini, A.; Floreano, L.
- Book ID
- 119974592
- Publisher
- The American Physical Society
- Year
- 2007
- Tongue
- English
- Weight
- 808 KB
- Volume
- 76
- Category
- Article
- ISSN
- 1098-0121
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The effectivity of adding equivalent-core basis functions to the original minimal and double-zeta basis sets is investi-@ed by calculating inner-shell ionization and cscitalion ener$es of some simple molecules containing C, N, 0 and E This new basis set has good properties. even within the minimal b
We describe the implementation of K-shell core level spectroscopies (X-ray absorption (XAS), X-ray emission (XES), and X-ray photoemission (XPS)) in the real-space-grid-based Projector Augmented Wave (PAW) GPAW code. The implementation for XAS is based on the Haydock recursion method avoiding comput
## Abstract The SakuraiโSugiura projection (SS) method was implemented and numerically assessed for diagonalization of the Hamiltonian in timeโdependent density functional theory (TDDFT). Since the SS method can be used to specify the range in which the eigenvalues are computed, it may be an effici